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Nanomaterials and advanced characterization

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Defect-induced effects in nanomaterials

Following the success of the four previous similar symposia this symposium addresses the progress in tailoring basic properties of low-dimensional and nano-materials by introducing dopants (e.g., implantation) or applying external loads- and radiation-induced defects.

Scope:

This symposium focuses on understanding the formation and evolution of defects at the nanoscale through experiments and theory/simulations. Solids without defects are impossible to achieve based on thermodynamics. The defects are a Janus Bifrons: they can deteriorate the properties of materials and structures, but they can also enhance them with unique and useful properties which are absent in the perfect solids. The formation and evolution of defects becomes more critical at the nanoscale as their interaction with grain boundaries and interfaces plays a key role in determining material behavior due to the high surface to volume ratio. This symposium will cover how such defects could be introduced controllably, categorized and controlled in nanostructures. Understanding and controlling defect properties and capturing the grain boundary effects in a wide class of advanced nanostructures (novel 2D materials, multiferroics, quantum dots and wires, etc.) could well be a key to breakthroughs in several crucial areas of science and technology.  Recent work has demonstrated spectacular optical and magnetic effects due to deliberately created defects or radiation-induced transformation of nanomaterials as well as radiation-induced displacements in low-dimensional insulators and semiconductors, with numerous potential applications. The high sensitivity of modern technologies on the submicron scale has promoted the exciting opportunity of developing new advanced materials with reduced dimensionality. This opens new prospects for ion and electron beam applications. Ion tracks and other radiation-induced effects provide a means for controlled synthesis and modification of low-dimensional materials, such as nanoclusters and nanowires, allowing for efficient nano- optoelectronic and energy storage devices.

Hot topics to be covered by the symposium:

  • Defects in nanomaterials, including graphene and other 2D materials
  • Swift heavy ion irradiation as the means to tailor nanomaterials
  • Defect interaction with grain boundaries and interfaces
  • Electronic structure of defects in nanostructures.
  • Defects in nanomaterials for energy storage
  • Defects in semiconductors
  • Creation, evolution and properties of radiation defects in nanosize materials and heterostructures; the role of interfaces, nonstoichiometry.
  • Multiscale modeling capturing defect creation and transformation in nanomaterials.

List of confirmed invited speakers:

  • Elias Aifantis, Aristotle Univ of Thessaloniki/Greece
  • Maksim Ananyev, Institute of High Temperature Electrochemistry/Russia
  • Hanna Bandarenka, Belarusian State Univ of Informatics and Radioelectronics/Belarus
  • Thomas Böhlke, Karlsruhe Institute of Technology/Germany
  • Alexei Bouravleuv, St.Petersburg Academic University RAS/Russia
  • José Coutinho, University of Aveiro/Portugal
  • Jeff De Hosson, University of Groningen/The Netherlands
  • Avraam Konstantinidis, Aristotle University of Thesssaloniki/Greece
  • Eugene Kotomin, MPI Stuttgart/ISSP LU, Latvia
  • R.V. Kumar, University of Cambridge/UK
  • Jörg K. N. Lindner, Universität Paderborn/Germany
  • Igor Lubomirsky, Weizmann Institute/Israel
  • Takahito Ohmura, National Institute of Materials Science/Japan
  • Vladimir Pankratov, University of Latvia/Latvia
  • Eugen Rabkin, Technion-Israel Institut of Technology/Israel
  • Janis Timosenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft/Germany

List of scientific committee members:

  • Elias Aifantis, Aristotle University, Greece
  • Eduardo Alves, Lisbon Univerity, Portugal
  • Regina Dittmann, Juelich Research Center, Germany
  • Anatoly V. Dvurechenski, Acad. Sci., Novosibirsk, Russia
  • Eugene Kotomin, Max Planck Institute, Germany
  • Eugen Rabkin, Technion, Israel
  • Ion Tiginyanu, Acad. Sci., Moldova
  • Andrei I. Titov, St. Petersburg State Polytechnical University, Russia
  • Elke Wendler, Friedrich Schiller University of Jena, Germany
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Oxides - I : Eugene Kotomin
08:45
Authors : Jack Strand, Jonathon Cottom, Alexander Shluger
Affiliations : Department of Physics and Astronomy, UCL, UK

Resume : We investigate the physical mechanisms responsible for structural and electrical degradation and dielectric breakdown (DB) of nm-thick a-SiO2 and a-HfO2 films using a multi-scale approach. The energetic parameters derived from a microscopic mechanism are used to predict the kinetics and macroscopic degradation parameters of BD, i.e., time-dependent dielectric breakdown (TDDB) statistics, and its voltage dependence. The structure and properties of symmetric TiN/SiO2/TiN and asymmetric Au/Ti/a-SiO1.95/Mo stacks described in [1] and HfO2 based stacks [2] are calculated using Density Functional Theory (DFT) and atomistic modelling. The bulk system (far from the interface) is approximated as stoichiometric polycrystalline HfO2 or amorphous (a)-SiO2 and HfO2, whereas the oxide/TiN interface is considered explicitly and constructed using DFT simulations assuming different degrees of hydroxylation of oxide surface [3]. Multi-scale modelling using rates of electron injection, defect creation and electron hopping through created defects is employed to describe dielectric breakdown in oxide films [4]. The results explain quantitatively the kinetic of structural degradation and TDDB data reported in the literature for relatively thin (3–9 nm) a-SiO2 and a-HfO2 films. They demonstrate how the creation and field-driven movement of interstitial oxygen ions causes changes in oxide structure. [1] A. Mehonic, et al., Adv. Materials, 28(34), 7486-7493 (2016) [2] G. Bersuker et al. J. Appl. Phys. 110, 124518 (2011) [3] J. Cottom et al. ACS Appl. Mater. Interfaces 11, 36232 (2019) [4] A. Padovani et al. J. Appl. Phys. 121, 155101 (2017)

M.I.1
09:30
Authors : Izmailov, R. A.*(1), O’Sullivan, B.(2), Afanas’ev, V. V.(1).
Affiliations : (1)KU Leuven, Belgium (2)IMEC, Belgium

Resume : Thin films of doped ferroelectric (FE) HfO2 (orthorhombic phase) have recently attracted great attention as electric field control layers in transistors for logic and memory applications. However, the desired FE behavior is strongly degraded by high density of electron traps in HfO2 which effectively compensate the FE polarization. This urges the development of experimental methods to monitor electron traps in FE-HfO2 to compare differently processed layers, e.g., impact of different dopants used to stabilize the orthorhombic phase. We will present the experimental method based on the combination of trap filling by electron tunneling in Si/SiO2/FE-HfO2 stack and subsequent spectrally-resolved optical depopulation of the filled traps. Comparing energy distributions of trapped electrons in amorphous and crystallized FE-HfO2 doped with Si or Al we found the high concentration of energetically deep traps (in the range 10^18-10^19 cm-3) with energy levels at 2-3 eV below the HfO2 conduction band. These traps appear to be sensitive to the crystallization of the oxide layer but not to the presence of dopants or to the hydrogen exposure. This suggests that electron trapping in FE HfO2 is dominated by intrinsic defects of the HfO2 network rather than by impurities used to stabilize it. Then the reduction of electron trapping effects can probably be achieved by optimizing the HfO2 deposition process.

M.I.2
09:45 coffee break    
 
Radiation Defects - I : Alexander Shluger
10:15
Authors : A. Kanaev (a), L. Museur (b), E. Feldbach (c), A. Zerr (a), N. Nishiyama (d), M. Kitaura (e)
Affiliations : (a) Laboratoire des Sciences des Procédés et des Matériaux, CNRS, Université Paris 13, France (b) Laboratoire de Physique des Lasers, CNRS, Université Paris 13, France (c) Institute of Physics, University of Tartu, Estonia (d) Laboratory for Materials and Structures, Tokyo Institute of Technology, Japan (e) Faculty of Science, Yamagata University, Japan

Resume : Structural modifications of polycrystalline gamma-Si3N4 spinel sample synthesised via high-pressure method were investigated after irradiation with He+ ions of 150 keV energy and total dose of 10^17 cm^-2. The analysis was based on previous assignment of the PL bands (L. Museur et al., Sci. Rep. 6 (2016) 18523), correlation of their spectral positions and theoretical calculations of the formation energies of cation and anion vacancies in the octahedral and tetrahedral voids. The results indicate strong changes of cathodoluminescence, photoluminescence (PL), PL excitation and Raman spectra. In particular, excitonic PL was significantly inhibited and a new near-IR band appeared with the excitation above the band gap energy of 5.05 eV. This was explained by an effective trapping of photoinduced electrons and holes by charged defects. The spectral shift of PL spectra with the excitation photon energy indicated a heterogeneous nature of the defect sites. The energetic positions of near-IR and visible PL bands correlate, suggesting an interaction with a common cation defect to be an origin. The visible PL of exciton bound to a neutral defect SiVx was red shifted, which was attributed to permutations between empty and occupied octahedral and tetrahedral sites inherent to the spinel structure after collisions with He+ ions. The positively charged cation sites in the spinel structure are compensated by VN''' anion vacancies.

M.II.1
10:45
Authors : A. Lushchik (a), E. Feldbach(a), E.A. Kotomin(b), I. Kudryavtseva (a), V.N. Kuzovkov (b), A.I. Popov (b), V. Seeman (a), E. Shablonin (a)
Affiliations : (a) Institute of Physics, University of Tartu, W. Ostwald Str. 1, 50411 Tartu, Estonia (b) Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga LV-1063, Latvia

Resume : MgAl2O4 spinel is important optical material for harsh radiation environment and other important applications. The kinetics of thermal annealing of the basic electron (F, F+) and hole (V) centers in stoichiometric MgAl2O4 spinel irradiated by fast neutrons and protons is analyzed in terms of diffusion-controlled bimolecular reactions. Properties of MgAl2O4 single crystals and optical ceramics are compared. It is demonstrated that both ceramics and single crystals, as well as different types of irradiation show qualitatively similar kinetics, but the effective migration energy Ea and pre-exponent D0 are strongly correlated. Such correlation is discussed in terms of the so-called Meyer-Neldel rule known in chemical kinetics of condensed matter. The results for the irradiated spinel are compared with those for sapphire, MgO and other radiation-resistant materials.

M.II.2
11:00
Authors : Maxim Varenik1; Juan Claudio Nino2; Ellen Wachtel1; Ori Yeheskel3; Nimrod Yavo; Igor Lubomirsky1
Affiliations : 1Dept. Materials and Interfaces, Weizmann Institute of Science, Rehovot, Israel 2Dept. Material and Engineering, University of Florida, Gainesville, FL, USA 3Dr. Ori Yeheskel, Consultants, P.O. Box 7010, Shoham, Israel

Resume : Introducing oxygen vacancy defects into ceria by doping it with trivalent ions is mostly done in order to increase ceria’s ionic conductivity, making it an excellent ionic conductor at intermediate temperatures. The average fluorite structure of ceria is not disturbed by these defects (up to a doping concentration of 20 – 40 mol%), but the local structure is. The distorted local bonding caused by the oxygen vacancy creates elastic dipoles that can rotate under electric field or mechanical stress. We were able to observe that when these dipoles are randomly distributed and non-interacting they result in anomalous room temperature anelasticity and giant non-classical electrostriction. Higher doping concentration causes these dipoles to interact, and the anelasticity and electrostriction coefficients to decrease. We have investigated the electrostriction coefficient, unrelaxed and relaxed elastic moduli of RExCe1-xO2-x/2 (RE = Sm, Gd) polycrystalline ceramics in both phases: x < 55%, and ceria with 10 mol% of Nd, Sm, Gd, Dy, Er, Yb and Lu. Interestingly, the values of the electrostriction coefficient at low frequencies follow the same trend as ionic conductivity – reaching a maximum for Sm and Gd doped samples. This implies that the oxygen mobility and non-classical electrostriction have similar microscopic origin.

M.II.3
11:15
Authors : Andrew Chesnokov, Denis Gryaznov, Juris Purans, Alexei Kuzmin, Eugene Kotomin, Natalia V. Skorodumova
Affiliations : Institute of Solid State Physics, University of Latvia, Riga, Latvia; Institute of Solid State Physics, University of Latvia, Riga, Latvia; Institute of Solid State Physics, University of Latvia, Riga, Latvia; Institute of Solid State Physics, University of Latvia, Riga, Latvia; Institute of Solid State Physics, University of Latvia, Riga, Latvia, Max Planck Institute for Solid State Research, Stuttgart, Germany; Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden, Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden

Resume : Semiconductor and optoelectronic industries have been thoroughly studying zinc oxide (ZnO) for several decades, yet it still has capacity to offer new insights into material science. Properties of ZnO such as its band gap, high electron mobility, high thermal conductivity, strong luminescence, etc. grant this material a wide range of possibilities to be incorporated into a host of devices. ZnO can trivially be made into n-type conductor. Current research on ZnO is focused on its amorphous phase and on conditions under which ZnO can become a p-type conductor. It has been shown by measuring the Seebeck coefficient for thin films that Ir-doped ZnO can be p-type conducting after concentration of Ir exceeds a certain threshold [1]. In the present study using the density functional calculations we verify whether explanation for this effect can be attributed to oxygen interstitial defects. To model this system, we have performed spin-polarized, symmetry-omitting density functional calculations employing hybrid PBE0 functional. We explore, by varying the charge of a supercell, as well as controlling Ir concentration through supercell size, the conditions for electronic hole formation. An emphasis is put on localization of electronic defects. A band consisting of Ir states hybridized with the oxygen states emerges at the valence band maximum. We observe that a charged state is necessary to manifest the presence of holes in the system. These effects do not depend on concentration of Ir. We also discuss effects of Ir on the lattice structure relaxation. [1] M. Zubkin, R. Kalendarev, J. Gabrusenoks, A. Plaude, A. Zitolo, A. Anspoks, K. Pudzs, K. Vilnis, A. Azens, J. Purans, Thin Solid Films 636, 694 (2017).

M.II.4
11:30
Authors : J. P. Leitão(1,2), J. P. Teixeira(3), B. Alves(1,2), M. Edoff(4), P. M. P. Salomé(1,3)
Affiliations : (1) Departamento de Física, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal (2) i3N, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal (3) International Iberian Nanotechnology Laboratory, 4715-330 Braga, Portugal (4) Ångström Laboratory, Solid State Electronics, Ångström Solar Center, Uppsala University, SE-751 21 Uppsala, Sweden

Resume : Cu(In,Ga)Se2 (CIGS) based solar cells have the highest power conversion efficiency among cells based on thin film technology. This type of cells use Cu poor films which implies the presence of a high defect density on the network. As a result, optical and electrical properties are strongly influenced by potential fluctuations in the material. In this work, we study a set of three cells in which the Cu fraction was intentionally varied to modify the average depth of potential fluctuations. Photoluminescence, external quantum efficiency, and electrical measurements were performed. The band-gap energy and electrical parameters were evaluated for each sample and the average depth of fluctuations was discussed in the scope of theoretical models. Additionally, it was performed a theoretical study of the various types of fluctuations expected for CIGS, based on the analysis of extensions to the Shockley-Queisser model. The obtained results show that the cell performance is strongly affected by fluctuations, in particular, the loss observed in the open circuit voltage (Voc) values. Among the various types of fluctuations (electrostatic, Urbach, and bandgap), the electrostatic ones have the dominant contribution to the Voc losses. Our results also show that potential fluctuations are important in the cell behavior at room temperature.

M.II.5
11:45
Authors : Yusuke Noda (1), Toshiaki Nishii (2,3), Jun Onoe (3)
Affiliations : (1) Department of Materials Physics, Nagoya University, Japan; (2) Research & Development Department, Electric Power Development Co., Ltd. (J-Power), Japan; (3) Department of Energy Science and Engineering, Nagoya University, Japan

Resume : One of sustainable development goals (SDGs) is to reduce emissions of greenhouse gasses with high global warming potentials such as CO2 and N2O. It is well-known that those gasses cause global warming and abnormal weather in the world. Geothermal power plant is one of the candidates to solve these problems, because they (i) supply a stable electric power, (ii) have no emission of greenhouse gasses upon electric power generation, and (iii) are not influenced by weather unlike solar power plants. Accordingly, it is important to develop high-performance thermoelectric materials for geothermal power plants. Thus, novel thermoelectric materials working under high temperature and high pressure play a crucial role of developing high-performance geothermal power plants. In this study, we focus on SiO2 crystals, because they are composed only of the abundant elements, keep the solid states under high temperature and high pressure, and have moderately large band gaps. We have estimated the energetic stabilities and thermoelectric properties of SiO2 crystals partially substituted with various kinds of metals, using first-principles density functional calculations and Boltzmann transport theory. Details of the theoretical results will be presented at my talk.

M.II.6
12:00 Lunch    
 
Experimental Techniques for Defect Characterization : Anatoli Popov
14:00
Authors : Janis Timoshenko, Beatriz Roldan Cuenya
Affiliations : Department of Interface Science, Fritz-Haber Institute of the Max-Planck Society, 14195 Berlin, Germany

Resume : The unique structural motifs of nanoparticles (NPs) enable many of their technologically important applications, e.g., in the field of heterogeneous catalysis. X-ray absorption spectroscopy (XAS) is one of a few experimental techniques that allow one to characterize such motifs, and to track their in-situ transformations in small (<3 nm) NPs. Unfortunately, the same reasons that are responsible for the NPs unique functionality (enhanced disorder, heterogeneous environments of metal atoms, low coordinated surface sites and interactions with support and ligands) make XAS data analysis for NPs much more challenging than for their bulk analogues. Here we demonstrate that this problem can be addressed by machine learning methods, which allow us to incorporate into the interpretation of experimental XAS data the insights from theoretical modeling of NPs structure and ab-intio XAS calculations.

M.III.1
14:30
Authors : Wrana, D.*(1), Cieślik, K.(1), Gensch, T.(2), Rodenbücher, C.(3), Jany, B.R.(1), Szot, K.(4) & Krok, F.(1)
Affiliations : (1) Marian Smoluchowski Institute of Physics, Jagiellonian University, Krakow, Poland (2) Institute of Complex Systems (ICS-4), Forschungszentrum Jülich, Jülich, Germany (3) Institute of Energy and Climate Research (IEK-14), Forschungszentrum Jülich, Jülich, Germany (4) August Chelkowski Institute of Physics, Silesian Univerisity, Katowice, Poland * lead presenter

Resume : Many widely used nanomaterials are based on transition metal oxides (TMOs), not only because of their abundance but also due to the remarkable ease of tuning of their properties via reduction-oxidation processes. During such, the density of oxygen vacancies is changed, contributing to the substantial changes in the electronic and structural properties and tailoring them to meet specific needs e.g. in (photo)catalysis, energy production and storage. In this presentation the impact of thermal reduction on the surface and bulk properties of two model oxide materials, TiO2 and SrTiO3, will be presented. SPM-based methods prove that the evolving oxygen nonstoichiometry leads to the dramatic increase in conductivity and drop in the work function. Not only the carrier concentration and bandgap width are affected but simultaneously the exciton lifetimes extend, as measured by the two-photon fluorescence microscopy. All of the mentioned effects could be beneficial to the catalytic performance of metal oxide-based nanostructures. Prolonged thermal reduction leads ultimately to the structural transformation of transition metal oxide crystals. We introduce the ELOP (Extremely Low Oxygen Partial Pressure) process on the example of TiO (titanium monoxide) nanowires formed on the surface of SrTiO3(100). Such an oxide heterostructure provides an interesting metal/insulator junction with a sharp interface and a 0.6 eV work function difference, as proved by LC-AFM and KPFM methods.

M.III.2
14:45
Authors : Daniel J. Mannion, Mark Buckwell, Wing H. Ng, Adnan Mehonic, Anthony J. Kenyon
Affiliations : University College London

Resume : Thin film oxide capacitors have been shown to exhibit complex current transients in response to step potentials. These involve a sharp initial increase in current followed by a slower decay, resulting in a distinctive peak in device current. They have been observed in materials such as barium strontium titanate (BST) [1,2] and titanium dioxide [4] capacitors as well as in our own amorphous silicon dioxide devices. It is frequently argued these transients are the result of oxygen vacancy defects drifting under the applied potential and that their timing is an indicator of vacancy mobility. However, such mobility values are derived from a space charge theory which appears to break down when characterised from a relaxation perspective. In this talk we follow on from our previous presentation at EMRS Fall 2019, where we presented the inconsistencies between experiment and theory in both the existing literature and our own experimental data, and will now present experimental results which suggest an alternative model based on a combination of field- and charge-driven processes. In previous studies, mobility values were determined from the timing of the peak in current and its proportionality to the applied voltage. [1,2,5,6] Space-charge limited current theory suggests this is the point at which vacancies have traversed across the device and begun collecting at the opposite electrode, resulting in Coloumbic repulsion. Underlying this analysis is an assumption that the transients are defined by a single cause, and that both the rise and fall in conduction are the result of a field-driven redistribution of oxygen vacancies. The vacancies act as donors, forming an n-type region at the negative electrode that modulates electronic conduction. [3] In this way, the two processes may be described with a single state variable – the distribution of vacancies at a given moment. However, the relaxation characteristics of these transients reveal two separate processes. The initial increase in current is volatile on the order of hundreds of milliseconds, whereas the later decrease in current is much more persistent and resets on a scale of tens of minutes. The behaviour seems not to be described by one single process, but instead by two. The timing of the peak is therefore dependent on the rates of both processes, something which is overlooked in the existing literature on this topic. Here, we analyse the current transients by separating them into their two respective processes and attempt to identify their properties separately. From relaxation experiments, combined with the rectifying nature of our devices, we can say with confidence the latter process is a field driven effect, suggesting the drift of charged defects. On the other hand, this does not apply to the initial increase in conduction. Using optical measurements, we are able to inject charge across the interface barrier without modulating the applied potential, in turn accelerating that initial increase of device current. This suggests the process is instead driven by the injection of charge and not by field. These observations support our hypothesis that transients are the result of two separate processes whose timings are defined not just by field but also the conditions of charge injection. This throws into question the accuracy of mobility values previously determined via current transients, which assume the process to be entirely field driven. [1] S. Zafar, R. E. Jones, B. Jiang, B. White, P. Chu, D. Taylor, and S. Gillespie, “Oxygen vacancy mobility determined from current measurements in thin Ba0.5Sr0.5TiO3 films,” Appl. Phys. Lett., vol. 73, no. 2, p. 175, Jul. 1998. [2] S. Saha and S. B. Krupanidhi, “Transient analysis in Al-doped barium strontium titanate thin films grown by pulsed laser deposition,” J. Appl. Phys., vol. 90, no. 3, pp. 1250–1254, Aug. 2001. [3] R. Meyer, R. Liedtke, and R. Waser, “Oxygen vacancy migration and time-dependent leakage current behavior of Ba0.3Sr0.7TiO3 thin films,” Appl. Phys. Lett., vol. 86, no. 11, p. 112904, Mar. 2005. [4] N. Zhong, H. Shima, and H. Akinaga, “Transient Current Study on Pt/TiO 2- x /Pt Capacitor,” Jpn. J. Appl. Phys., vol. 49, no. 4, p. 04DJ15, Apr. 2010. [5] J. Wang and S. Trolier-McKinstry, “Oxygen vacancy motion in Er-doped barium strontium titanate thin films,” Appl. Phys. Lett., vol. 89, no. 17, p. 172906, Oct. 2006. [6] S. Zafar, H. Jagannathan, L. F. Edge, and D. Gupta, “Measurement of oxygen diffusion in nanometer scale HfO2 gate dielectric films,” Appl. Phys. Lett., vol. 98, no. 15, p. 152903, Apr. 2011.2011.

M.III.3
15:00
Authors : Takahito Ohmura, Ya-Ling Chang, Hongxing Li
Affiliations : National Institute for Materials Science

Resume : Local mechanical behaviors were investigated through TEM in-situ straining and nanoindentation techniques for understanding an interaction between dislocations and grain boundary in metals. In an ultra-fine grained (UFG) interstitial free (IF) steel, dislocations in grain interior move to grain boundary and are absorbed there with no remarkable pile up under the stress level below macroscopic yield stress. Dislocation density decreases with the absorption, which can be a reason for the extra hardening in UFG based on the combination of Johnston- Gilman model and Orowan model. Coincidence Site Lattice (CSL) boundaries shows effects of both retarding and enhancing on plasticity in Fe-Si alloy. Nanoindentation measurement revealed that the grain boundary with higher hardness shows higher critical load for plasticity initiation in pop-in phenomenon, indicating that the boundary effects depend on a geometry at the boundary. TEM observation in post-deformation in cross section view shows higher dislocation density in the vicinity of grain boundary with lower hardness grain boundary, which suggest that a dislocation source potency is associated with an effect on the plasticity.

M.III.4
15:30
Authors : E. Azrak (1), M. Bousquet (1), J. Eymery (2), F. Fournel (1), L. Michaud (1), P. Montméat (1), A. Reinhardt (1), S. Tardif (2)
Affiliations : (1) Univ. Grenoble Alpes, CEA, LETI, 17 Avenue des Martyrs, 38000 Grenoble, France (2) Univ. Grenoble Alpes, CEA, IRIG, MEM, 17 Avenue des Martyrs, 38000 Grenoble, France

Resume : An advanced 5G telecommunication technology is mandatory in a smarter world where all human activities are connected. A broadband high-speed data transmission (e.g. 100 mbps with a transmission delay at least 10 times less than 4G LTE) requires a high quality factor Q and a high effective electro-mechanical coupling. Current telecommunications do not exceed a resonance frequency of 6 GHz, with channels divided by twenties of MHz. For this reason, our study aims to boost the performance of bulk acoustic resonators with strained Aluminum Nitride (AlN) piezoelectric films. Indeed, the engineered deformation of AlN was theoretically shown to improve the piezoelectric coefficients . The process of transferring polycrystalline thin films of AlN from a Si substrate onto a flexible polymer substrate will be described. The growth of poly-crystalline AlN films on Si substrates was performed at 350°C, with thicknesses between 200 nm and 800 nm. The X-ray rocking curve of as-deposited AlN was between 1.2° and 2.8° depending on the thickness. The transfer of AlN onto a flexible 50 µm thick polymer template called upon a temporary bonding process. The stretchable polymer was then used to controllably strain the AlN film. The electrical, mechanical, and piezoelectric properties of the as-grown and strained AlN films will be discussed during the presentation.

M.III.5
15:45
Authors : Xiangbin Cai, Mengyuan Hua, Zefei Wu, Zhaofu Zhang, Xu Han, Yuan Cai, Kevin J. Chen, Junwei Liu, Ding Pan, Ning Wang
Affiliations : Department of Physics, Department of Electronic and Computer Engineering, Department of Chemistry, The Hong Kong University of Science and Technology, Hong Kong, China

Resume : As a clean, safe and tunable means of structural and chemical modification tool, oxygen plasma possesses enormous possibilities of precise nanostructure manipulation and scalable production in the modern lithography-based nanofabrication platform. Here we present two recent works (1,2) showing the versatile capability of local nanostructure engineering by reactive oxygen plasma, which was revealed by atomic-resolution electron microscopy and spectroscopy (3). Firstly, we found that a novel GaON nanophase was converted from pristine GaN surface in the gate region by preferential oxygen substitution of nitrogen during oxygen-plasma treatment, which leads to ultra-low interface trap states and dramatically boosted performance of E-mode GaN metal-insulator-semiconductor field-effect transistors (MIS-FETs). We further adapted such oxygen plasma process to two-dimensional transition metal dichalcogenides (TMDCs), including few-to-monolayer MoS2 and WSe2, and produced nearly barrier-free electrical contact in atomically thin TMDC FETs by triggering distorted metallic nanophases at the metal-semiconductor interface, which results in ultra-high carrier mobilities and ultra-low contact resistance. These structure-property study of semiconductor nanophase transitions induced by oxygen plasma will not only deepen our understanding on the role of interface defects in device quality, but also promote rational local nanostructure design for high-performance devices. (1) X. Cai, M. Hua, Z. Zhang, S. Yang, Z. Zheng, Y. Cai, K. J. Chen and N. Wang, Atomic-scale identification of crystalline GaON nanophase for enhanced GaN MIS-FET channel, Appl. Phys. Lett. 2019, 114, 053109. (2) X. Cai, Z. Wu, X. Han, J. Lin, T. Han, S. Xu, P. He, X. Feng, R. Shi, J. Wang, Y. Cai, C. Cheng, J. Liu, D. Pan and N. Wang, Bridging the gap between atomically thin semiconductors and metals by unconventional structure distortion, in revision, 2020. (3) X. Cai, K. Chen, X. Gao, C. Xu, M. Sun, G. Liu, X. Guo, Y. Cai, B. Huang, J. Deng, Z. Liu, A. Tricoli, N. Wang, C. Dwyer and Y. Zhu, Revealing atomic structure and oxidation states of dopants in charge-ordered nanoparticles for migration-promoted oxygen exchange capacity, Chem. Mater. 2019, 31, 5769-5777.

M.III.6
16:00 Coffee break    
 
Poster session - I : Nikolai Sobolev
16:30
Authors : LIPIPUSPA SAHOO, UJJAL K. GAUTAM
Affiliations : INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, MOHALI, PUNJAB, INDIA. 140306.

Resume : Electron transfer processes between a catalyst and a reactant-molecule are inefficient beyond a couple of Angstrom distance. A maximum distance of ~5 Å for ligands having aromatic or conjugated systems (much less for aliphatic ligands) are permissible .However, the stabilizers of metal nanocrystals or ligands create an outer-shell that the same may vary from sub-nm to 100 nm, mostly >1-2 nm for the efficient catalysts, suggesting that the reactants must diffuse through the shell with a restrained diffusion rate, slowing the reaction down. A facile diffusion would ensure that the active sites have sufficient supply of reactants and the reaction rate won’t drop due to a concentration drop. By using Pd nanocrystals stabilized by shells of vinyl-pyrrolidone molecules in different fashions, we show that (i) molecular diffusion near the catalyst-surface can vary significantly, (ii) and the diffusion barrier can improve several-fold resulting in Pd nanocrystals exhibiting very high turnover frequencies (TOF) up to ~71000 h-1 for Suzuki-Miyaura cross-coupling and ~7300 h-1 for catalytic reduction reactions. In both, there is an activity improvement of 300-400% in one set of Pd NC. We believed that the microstructures created by vinyl pyrrolidone molecules on Pd particle are different leading to different diffusion rates for the reactants. We experimentally compared the apparent molecular diffusion coefficients inside the vinyl pyrrolidone shell by which showed that the extent of variation in catalytic activity is similar to the extent of variation in diffusion efficiency. We further demonstrate a catalyst recovery strategy with a minimal loss of activity up to 50 cycles. The tailoring of the reactant diffusion barrier near the surface of a heterogeneous catalyst may offer new possibilities for improving catalytic activity.

M.P1.1
16:30
Authors : Hyun Kim1, Shahid Iqbal1, Yong Baek Kim2 and Bee Lyong Yang1,*
Affiliations : 1Departments of Materials Science and Engineering, Kumoh National Institute of Technology, Yangho-dong, Gumi-si, Gyeongsangbuk-do, Korea., 2IPTEC. Co. Ltd., Korea E-mail: blyang@kumoh.ac.kr

Resume : The engineering of atomic arrangements with periodicity, in which determined by equilibrium point coordinates of the atoms as well as cause vacancies in lattice is important. Thus, the atomic arrangement transition engineering according to applicable objects is critical issues. As atomic transition needs an energy to break their equilibrium bond, generally heat, electric field and microwaves are applied. We suggested that recrystallization of Cu2O/TiO2 nanotubes by CO2 reduction is promising technique to decrease CO2 concentration in nature, contribute to materials engineering, and production of value added chemical fuels such as methane, methanol, formic acid etc. In this study, CO2 was used to break chemical bond of Cu2O/TiO2 nanotubes and it derived a recrystallization and vacancy. TiO2 nanotubes were prepared by alkaline based hydrothermal reaction in convection oven, while Cu2O was synthesized on TiO2 nanotubes by diethylene glycol based polyol process. Those microstructures were studied by field emission scanning electron microscope, transmission electron microscopy, and x-ray diffractometer. This atomic transition was observed by in-situ transmission electron microscope using liquid cell kit. Grain transition of polycrystalline TiO2 nanotubes with selective CO2 adsorption at vacancy and finally transformation into single crystallization, and changes of crystal defects such as vacancies and voids will be investigated by recrystallization of Cu2O/TiO2 nanotube through CO2 reduction.

M.P1.2
16:30
Authors : Jasvir Singh, Shivani Sharma, Sumedha Soni, Sandeep Sharma, Ravi Chand Singh
Affiliations : Department of Physics, Guru Nanak Dev University, Amritsar, Punjab 143005, India

Resume : Nano-materials are getting lot of attraction in the area of science and technology attributed to their extraordinary properties as compared to their bulk counterparts. ZnO is one of the most versatile semiconductors important for research and industrial applications due to its high stability, non-toxic nature, high band gap (3.37 eV) and large exciton binding energy (~ 60 meV). The main applications of zinc oxide are in the field of gas sensors, solar cells, optoelectronic devices, waveguides, UV emitters, transparent electrodes and varistors. Various methods used by researchers to prepare nano-materials are sol–gel, micro-emulsion, vapour phase transport, chemical vapour deposition, hydrothermal method and ball milling etc. Ball milling is one of the most effective methods owing to its simplicity, low cost, eco-friendly nature and capability of large scale production of material. Ball milling process not only reduces particle size but also produces the strain and structural and morphological modifications which consequently alter the properties of material such as optical, electrical, dielectric and magnetic properties. The properties of material depends on the various parameter involved in ball milling process such as milling time, shape and size of balls, ball to powder weight ratio, rotational speed and type of liquid medium etc. The nature of milling media in which ball milling process carried out, plays a significant role in altering the properties of the nanoparticles. Thus in this study, ZnO nano-powder samples have been prepared with the help of ball milling process using de-ionized water, ethanol, iso-propanol and Dimethylformamide as milling medium. The effect of these milling media on structural and optical properties of the nanoparticles was studied. The XRD patterns and selective area electron diffraction patterns reveal that ZnO nanoparticles have polycrystalline wurtzite structure. Crystallite size and micro-strain of the samples were estimated by Scherer’s formula and Williamson-Hall method. More accurate estimation of structural and micro-structural parameters was given by the Rietveld refinement of XRD pattern. The variation of milling media, produce modification of structural parameters like lattice parameters, unit cell volume, Dislocation density, specific area, bond lengths and bond angles. The crystallite size of ZnO samples prepared using different medium was found in the range 50-58 nm and matches with the particle size obtained from Transmission electron microscopy. Vibrational properties were studied using Fourier transform infrared and Raman spectroscopy. FESEM images show that extent of rod type morphology varies with milling media. Optical parameters such as, band gap energy, refractive index, extinction coefficient, dielectric constants and optical conductivity were determined by using UV-Visible spectroscopy. Band gap energy varies in the range 3.32-3.37 eV and refractive index lies in the range of 1.6-3 with varying milling media. Photoluminescence spectra of nanoparticles were studied to reveal the presence of different types of defects in the samples. In this work we found that milling media modifies the structure and morphology and which further alters the optical properties. Thus milling media can be used as an effective tool for tailoring the structural and optical properties.

M.P1.3
16:30
Authors : Yi Zhang, Rui Huang
Affiliations : Hanshan Normal University, School of Materials Science and Engineering, Guangdong, China

Resume : The rapid development in the information technology era creates an urgent need for information security. Significant efforts have been made to employ persistent luminescence materials as optical information storing materials. Meanwhile, it is also important to provide optical in formation encryption in persistent luminescence. Herein, novel luminescence nanoparticles, zinc aluminum germanate (ZAG) and Cr3 doped zinc aluminum germanate (ZAG-Cr), have been fabricated by hydrothermal method followed vacuum annealing treatment. The prepared nanoparticles exhibit uniform morphology with an average particles size of 24 nm. The ZAG annealed at 1000 ℃ and the ZAG-Cr annealed at 1100 ℃ exhibit indistinguishable bluish white light under a UV (254 nm) lamp. At more than 1000 ℃, the ZAG-Cr feature near-infrared (NIR) persistent luminescence for hours. The trap depth in the ZAG-Cr has a wide distribution range from 0.58 to 1.02 eV. With the combination of the indistinguishable bluish white emission and the NIR persistent luminescence of the ZAG-Cr, we found a novel approach of optical information encryption, which includes encoding, encryption and recognition. The approach meets a typical advantage of NIR encryption being hardly perceived to the human eye, and its usefulness expands another application in NIR persistent luminescence materials.

M.P1.4
16:30
Authors : Debalaya Sarker, Santanu Ghosh, Saswata Bhattacharya and Pankaj Srivastava
Affiliations : Nanostech Laboratory, Department of Physics, Indian Institute of Technology Delhi, New Delhi-110016, India

Resume : We present here magnetic and field emission (FE) properties of FeCO and Ni nanoparticles (NPs) embedded in thin silica matrix. FE measurements were carried out in an indigenously developed high vacuum diode set up. The results obtained in this study are (i) elongation of metal NPs due to swift heavy ion irradiation, (ii) appreciable increase in FE current density with high mechanical durability of shape engineered NPS: a promising planar emitter for future flat-displays (iii) Magnetic anisotropy and exchange bias effect in shape engineered NPs. The results are understood from a combined experimental results, electronic structure first-principles based calculations study.

M.P1.5
16:30
Authors : V.N. Kuzovkov, A.I. Popov, M. Putnina, E.A. Kotomin
Affiliations : Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : The wide gap radiation-resistant oxides have important applications in fusion reactors. Primary radiation defects there consist of Frenkel defects—pairs of anion vacancies with trapped electrons (F-type centers) and interstitial ions. It is very important to predict a long-time defect structure evolution. The problem, however, is that optical absorption is observed only for the electronic F-type centers (with interstitial ions undetectable in the experiment) and becomes inapplicable at high doses due to saturation effects. Therefore, the prediction of long-term behavior of materials under intensive irradiation should be based on theoretical estimates, under conditions of incomplete information. Theoretical studies of defect accumulation kinetics have a long history [1]. At moderate temperatures the defect concentrations during irradiation are controlled by diffusion-controlled recombination of mobile interstitial ions with immobile F centers. It is generally believed that defects are characterized by constant kinetic characteristics - the activation energies of migration and the pre-exponential factors. However, our recent analysis [2] of a large array of experimental thermal annealing data for well-known ionic crystals (Al2O3, MgO, MgF2, etc) showed that these kinetic characteristics strongly depend on the radiation dose: The activation energies systematically decrease with the dose whereas the pre-exponents depend on the activation energy (the so-called Meyer–Neldel rule in chemical kinetics). In this study, we demonstrate important consequences of this effect for the kinetics of defect accumulation under intensive irradiation. [1] E.A. Kotomin and V.N. Kuzovkov, Rep. Prog. Phys., 55, p. 2079 (1992). [2] E. Kotomin, V. Kuzovkov, A.I. Popov, J. Maier, and R. Vila, J. Phys. Chem. A, 122, 28 (2018).

M.P1.6
16:30
Authors : Tang-Yu Lai, and Te-Hua Fang*
Affiliations : Department of Mechanical Engineering, National Kaohsiung University of Science and Technology, Kaohsiung 80778, Taiwan

Resume : Abstract The mechanical properties and thermal conductivity of quintuple layers of Sb2Te3 nanofilms are studied by using non-equilibrium molecular dynamics simulation. The different proportions of defects and thermal effect on the deformation mechanism and thermal conductivity are achieved. The results indicate that the mechanical properties and thermal conductivity have temperature-dependent behavior. At the mechanical properties, Young's modulus and yield stress decrease with increasing temperature and the Sb2Te3 nanofilms have strain-hardening when the stress exceeds the yield point. Similarly, the thermal conductivity of the Sb2Te3 nanofilms decreases with increasing temperature. In addition, the high proportions of defects and higher temperature affected will produce the phonons scattering to reduce heat conduction. The results of this investigation are helpful for the potential applications of Sb2Te3 films as thermoelectric devices and energy generation.

M.P1.7
16:30
Authors : Pyungho Choi and Byoungdeog Choi
Affiliations : Sungkyunkwan University

Resume : Channel properties of indium-gallium-zinc-oxide (IGZO) and indium-tin-zinc-oxide (ITZO) films are identified by the carrier generation lifetime method. Capacitance-voltage (C-V) and capacitance-time characteristics of p+Si/SiO2/IGZO or ITZO/Al capacitors were evaluated at a 100 kHz frequency. Both the oxide-semiconductor capacitors showed n-type substrate C-V characteristics and curves well responded to gate voltage for accumulation, depletion, and inversion states. The oxide capacitance of ITZO substrate was higher than that of IGZO because of higher electron concentration at the channel surface that resulted in higher on-state drain current. Pulsed gate bias was applied to the devices for deep depletion of channel layer, and transient capacitance was measured as a function of time variation. Devices recovered their inversion capacitance value from deep depletion condition by thermally generated minority carriers. This implies that channel defects playing a role of carrier generation center determine the capacitance recovery time. In this study, ITZO films showed lower values of the generation lifetime by ~ 30% compared with IGZO layer. The increase of carrier generation in the channel layer is closely associated with an amount of defect sites existing in the channel substrate. The lower value of generation lifetime for ITZO films is thus attributed to a larger number of oxygen vacancies in the channel layer than that of IGZO films.

M.P1.8
16:30
Authors : Sung Hyeon Jung, Young Been Kim, Dong Su Kim, Hyung Koun Cho, Jae Hyun Kim
Affiliations : Department of Advanced Materials Science and Engineering, Sungkyunkwan University; Smart Textile Convergence Research Group, Daegu Gyeongbuk Institute of Science & Technology (DGIST)

Resume : Developments of Flexible or stretchable electronics can be realized in the near future, considering recent results and interests. Core technology is involved with the guarantee of driving device thin film transistors (TFTs). When fabricating flexible and imperceptible devices, high electrical properties and stability of oxide TFT at low process temperature is a critical issue because high performance and stability are generally achieved at a process temperature above 300 °C. However, flexible and/or imperceptible organic substrates cannot endure at the high temperature due to low thermal stability of them. High performance and stability of an oxide TFT are related to two key points: i) how many stable metal-oxygen bondings can be obtained, ii) how effectively we control the defects such as oxygen vacancies, hydroxides, etc. in the oxide channel. Conventional annealing process in dry ambient (O2 or air) has been generally adopted as a reproducible optimum process to simultaneously obtain high performance and high stability. However, high annealing temperature above 300 °C is still a problem in fabricating flexible and imperceptible devices (i.e. low thermal stability of flexible and/or imperceptible organic substrates). Since typical oxidizer gas is oxygen or water vapor, most studies have utilized air or oxygen rich ambient, and some reports have used wet oxidation. Interestingly, these oxide materials grown at low temperatures are susceptible to environment status such as humidity and temperature, so that these materials have received a strong interest in the semiconductor gas sensors. We found that these oxides are very reactive for some oxidation gases such as NO2 and CO2, and choose these gases as new oxidizer gas for suppressed to surface defect process at the relatively low temperatures. The proposed suppressed to surface defects revealed the maximum temperature of 80 °C exhibiting quite good electrical properties and stability. Moreover, we successfully employed this approach to fabricate ultrathin a-IZO TFTs on a flexible polymer with the thickness of a few microns.

M.P1.9
16:30
Authors : Govardhan1*, Andrews Nirmala Grace2, Soon Kwan Jeong3, Bruno D'Aguanno4
Affiliations : *1School of Electronics Engineering, VIT University, Vellore, Tamilnadu, India 2Centre for Nanotechnology Research, VIT University, Vellore, Tamilnadu, India 3Green Energy Process Laboratory, Korea Institute of Energy Research, Daejeon, Republic of Korea 4Scientific Advisor, Koine Multimedia, Italy and Former Scientific Director, CIC Energigune, Miñano, Álava, Spain

Resume : The authors describe a method for enhancing the sensing properties of a tin dioxide nanomaterial by doping it with cerium. A flow chamber was designed based on flow-metric principle has been used to study the gas sensing capability of the sensor. Gas sensors based on pure metal oxides (e.g, SnO2, ZnO) have already been exploited. Moreover, they require higher operating temperatures. There is a need for sensors with enhanced sensitivity even at lower temperatures. A hydrothermal technique was employed to synthesize pure SnO2 nanoparticles and electro spinning technique was employed to synthesize cerium-doped SnO2 nano fibres. The resulting nanomaterials were characterized by X-ray diffraction, field emission scanning electron microscopy, Fourier transform infra-red spectroscopy and X-ray photoelectron spectroscopy to confirm their chemical composition, structure and morphology. Doping prevents the growth of large crystallites and causes the formation of agglomerated spheres. Pure SnO2 and cerium-doped SnO2 were spin-coated onto an ITO plate. The thin-film sensors thus formed were studied for their capability to sense ammonia gas and methanol vapour. Their concentrations were varied between 50 and 500 ppm, and operating temperatures from 25 °C to 500 °C. The cerium-doped SnO2 exhibited higher resistive sensitivity (84 %) towards ammonia at an operating temperature of 300 °C. Undoped SnO2, in contrast, has a maximum sensitivity of 72% and requires an operating temperature of 425 °C.

M.P1.10
16:30
Authors : Sandhya K M *(1), Bikas C. Das(2)
Affiliations : Sandhya K M *(1); Bikas C Das (2) (1) Indian Institute of Science Education and Research, India (2) Indian Institute of Science Education and Research, India Email: kmsandhya16@iisertvm.ac.in

Resume : A cost effective robust doping strategy, has been developed to incorporate Mn(II) ions under ambient condition into CdSe QDs having zinc blende crystal phase. The optical properties as well as the crystallinity of as-prepared QDs, were meliorated under tailored microwave irradiation. The dopant concentration (Mn(II) ) were varied stochiometrically from 0 to 2 wt% with respect to Cd(II) precursor in order to measure its effect on the conductivity of QD solids. The synthesis parameters were optimized to obtain uniform size among various samples so as to decouple the doping dependent conductivity from their optical bandgap. Mn(II) ion concentration in CdSe QDs were identified using ICP-AES, XPS, EELS, and EDAX techniques. Layer-by-layer electrostatic assembly method is adopted to fabricate multilayer thin film devices on deprotonated substrates like quartz, and atomically flat silicon. I-V characteristics reveal that the electrical conductivity of 2% Mn(II) doped CdSe QD devices is enhanced by an order of ∼10E4 compared to it’s undoped counterpart. The “auto-ionization” of Mn(II) dopants in CdSe QDs due to the quantum confinement effect is one reason for this jump in conductivity as described in the Poole–Frenkel effect. STM study of QD device depicts its resistive switching properties. Importantly, the threshold voltage of switching decreased with the increase of doping concentration which opens up a way to minimize the energy consumption per byte of the resistive data storage devices in future.

M.P1.11
16:30
Authors : J. Park, J. K. Kim, J. Cho
Affiliations : Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 37673, Korea; School of Semiconductor and Chemical Engineering, Jeonbuk National University, Jeonju 54896, Korea

Resume : AlGaN-based ultraviolet (UV) light-emitting diodes (LEDs) emitting at 285 nm show abnormal diode characteristics below the sub-threshold input voltage region, indicating the existence of a space-charge-limited (SCL) current. Distinct transitions from ohmic to SCL and further diode currents were observed in AlGaN-based UV LEDs, unlike GaInN-based near UV and blue LEDs. Through varied ambient temperature measurements, we found that the deactivated trap density in the AlGaN film influenced the transition voltages from ohmic to SCL currents and the exponents of the power functions in the current–voltage dependency, indicating that the charge injection and compensation limit for the current within the films in the low-voltage regimes for AlGaN-based UV LEDs.

M.P1.12
16:30
Authors : Uyi Sulaeman, Alfa Marcorius, Hartiwi Diastuti, Anung Riapanitra, Shu Yin
Affiliations : Jenderal Soedirman University, Jenderal Soedirman University, Jenderal Soedirman University, Jenderal Soedirman University, Tohoku University

Resume : The formation of defects on the surface of silver phosphate would change the photocatalytic properties by enhancing the separation of photogenerated electrons and holes. The gold nanoparticles (AuNPs) grown on the surface of silver phosphate would generate the surface plasmon resonance (SPR) and improve the catalytic properties. Therefore, this research aims to design the defect and to incorporate the gold nanoparticles on the surface of silver phosphate. The preparation of photocatalyst was carried out in two steps. The first step is the defect generation using the coprecipitation method with the starting materials of silver nitrate and sodium dihydrogen phosphate dodecahydrate under the mixed solution of water-ethanol, and the second step is the incorporation of gold nanoparticles on the surface of defect silver phosphate. The defect silver phosphate sample was dispersed in gold (III) chloride solution under sonication. The samples of silver phosphate (APO), defect silver phosphate (D-APO), silver phosphate with AuNPs (APO/Au), and defect silver phosphate with AuNPs (D-APO/Au) have been prepared. The photocatalysts were characterized using XRD, DRS, SEM, and XPS. The photocatalytic abilities were evaluated using the Rhodamin B degradation rate. The results showed that all samples were the body-centered-cubic structure. The ionic gold and metallic gold were incorporated on the surface of silver phosphate. The SPR absorption was observed in the visible region, indicating that the gold nanoparticles formed on the surface of silver phosphate. Defects and gold nanoparticles on the surface of silver phosphate improved the photocatalytic activity.

M.P1.13
16:30
Authors : S.V. Zvonarev1, E. I. Frolov1,2, V.Y. Churkin1, K.Yu. Chesnokov3, A.V. Chukin1, A.V. Abramov1
Affiliations : Ural Federal University; Samara State Technical University; Institute of Solid State Chemistry of Urals Branch of the Russian Academy of Sciences

Resume : Cr-doped alumina ceramics were synthesized at different ion concentrations of dopants, temperatures and times of sintering. A doping with Cr leads to a formation of almost an isolated high-intensity band with its maximum at 693 nm in a pulsed cathodoluminescence (PCL) spectrum. The maximum value of PCL band intensity at 693 nm depending on a sintering temperature and atmosphere is achieved at the values of either 0.1 or 1 wt. % of chromium while a doping that corresponds to a Cr content from 0.07 to 0.34 wt. % in the ceramic under study according to the XRF data. A doping leads to the creation of new thermoluminescence (TL) peak at 580–590 K. The intensity maximum of all TL peaks is obtained for alumina ceramics with chromium content of 0.1 wt. % during doping or 0.07–0.08 wt. % after annealing. For Cr-doped alumina ceramics (0.1 wt. % of Cr) the TL peak intensity at 640-660 K is higher than that for pure ceramic during annealing in air more than 200 times and during annealing under vacuum more than 25 times. The highest sensitivity to a radiation under a pulsed electron beam was obtained for ceramics with chromium (0.1 wt. % in solution) annealed under vacuum at the temperature of 1500 °C for 2 hours. In this case on thermoluminescence glow curves one isolated peak at a temperature in the range of 645-665 K depending on irradiation dose was registered. A sublinear dose response region for this ceramic was obtained in the range of 1–500 Gy.

M.P1.14
16:30
Authors : Dowon Song1, Taeseup Song1,*, Ungyu Paik1, Guanlin Lyu2, Junseong Kim2, Yeon-Gil Jung2,*
Affiliations : 1Hanyang University; 2Changwon National University

Resume : The thermal and mechanical properties of (Y1-xYbx)3NbO7 as a potential candidate for thermal barrier materials were investigated with changing the ratio of Y and Yb with 0.25 ≤ x ≤ 0.75. As Y3 and Yb3 have the large mass difference with the appropriate ionic radius gap, which can stably form the defective fluorite structure, Yb3 was expected to impose the significant mass disorder as well as the decrease of sound velocity with increasing density. Substitution of Y3 with Yb3 occurs the bonding inhomogeneity softening the vibration modes, proved by a lower elastic modulus and its consequent of a high coefficient of thermal expansion. Their calculated high ratio between elastic modulus and thermal conductivity is comparable to entropy-stabilized oxides, resulting from the highly disordered atomic arrangement as well as the chemical bonding inhomogeneity. These outstanding thermomechanical properties suggest the applicability of Yb3 doped Y3NbO7 for high-temperature thermal insulating materials.

M.P1.15
16:30
Authors : V.O. Gamaliy (1), O.V. Peschansky(1), A.I. Popov (2), E.A. Kotomin (2), N.V. Krainyukova(1)
Affiliations : (1) B. Verkin Institute for Low Temperature Physics and Engineering of NAS of Ukraine, 47 Nauky Ave., Kharkiv 61103, Ukraine (2) Institute of Solid State Physics, University of Latvia, Kengaraga St. 8, LV-1063 Riga, Latvia

Resume : The smooth (001) surfaces of SrTiO3 (STO) were investigated by the reflection high – energy electron diffraction (RHEED) method from 5.5 to 300 K. The Raman scattering was applied to establish the quality of STO samples. Five structural anomalies were found as a function of temperature. Some of these anomalies correlate with the known bulk data while the others are inherent only to surface layers. If in the bulk the antiferrodistortive phase transition in STO is observed at ~105 K with the change of the high – temperature cubic structure to tetragonal at low temperatures, then on the surface it extends from 70 to 120 K. Below 7 K and about 35 K there are anomalies that are similar to those considered in the bulk as a possible crossover between the growth of ferroelectric displacement with decreasing temperature and quantum–mechanical stabilization of this growth due to the zero point motion of atoms. Differentiation of the lattice parameters values depending on the electron penetration depth into the crystal revealed non–monotonic changes, which can be used as a method of detection of structural transformation. The information obtained regarding the structural and luminescent properties of ABO3 perovskite surfaces is discussed from the viewpoint of comparing experimental data with theoretical analysis, in particular in order to increase the efficiency of the use of such materials in microelectronics and catalysis.

M.P1.16
16:30
Authors : A. Savchuk, O. Rabinovich, V. Murashev, M. Mezhenny, A. Chelny, S. Didenko, A. Aluyev, N. Kourova, Yu. Akhmerov, S. Sizov, M. Konovalov, Yu. Osipov, A. Panichkin
Affiliations : NUST MISIS

Resume : GaN films were grown by MOCVD on r-sapphire substrates under reduced pressure (80 torr). a-GaN growth on r-Al2O3 has an advantage due to the piezoelectric field does not occur. For the films quality investigation X-ray diffractometer with Δ-ω scanning was used. SEM and AFM were used for defects identification and analyzing. The main macro defect type on the surface was detected as V-defects on c-plane. According to AFM data, interface-roughness of grown films are not more than 1 nm and this is a promising result, which provides possibility to realize heterostructure devices on such templates. Macro defects are pit-like defects with 1-2 µm planar size and 300-400 nm depth. Using SEM it was shown, that these macro defects are the same as V-defects on the c-plane. On the c-plane such defects formation is related to the increase in strain energy and to threading dislocations (TD), however, for the a-plane, the formation mechanism of such defects is not well investigated. For FWHM samples of measured rocking curve along axis (1011) there is no any strong correlation between edge dislocations and V-defects density; along axis (1120) there is a linear correspondence between V-defects density and mixed threading dislocations density. This correlation proofs, that as for c-plane, for nonpolar a-plane the probability of V-defect nucleation is higher for mixed dislocation than for pure edge dislocation. Тhe dominated dislocations type is pure edge TD on a-plane GaN / r-sapphire, while using ELOG and patterned substrate technology the dominant type of mixed TD is possible. An additional attention should be paid to the all TD types. This provides to avoid V-defects formation and achieve the device quality material.

M.P1.17
16:30
Authors : Donggun Lee(1), Kyungho Kim(1), Youn Sang Kim(1)(2)*
Affiliations : (1) Program in Nano Science and Technology, Graduate School of Convergence Science and Technology, Seoul National University, Seoul 08826, Republic of Korea (2) Advanced Institute of Convergence Technology, 145 Gwanggyo-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16229, Republic of Korea

Resume : Oxide semiconductor Schottky diodes are widely demanded for flexible and low-cost electronic devices. However, they are limited in electronic device applications because most oxide semiconductor Schottky contacts suffer from Fermi level pinning due to chemical reactions between metal and oxide semiconductors. Here in, we present a new approach to form the high Schottky barrier via physical interface modification process using Pd rectifying bottom contacts, Al2O3 physical interface tailor, IGZO oxide semiconductor and Al top ohmic contacts. Using electrical and chemical analysis, we show that IGZO can be formed stably without disturbing chemical reaction by keeping the distance physically between Pd/IGZO via Al2O3 and electrons can flow through a Al2O3 using working pressure variation defect engineering that can adjust the density and energy level of the defect acting the current flow path. Physical interface tailoring ensures an oxygen-rich environment in the semiconductor near the Schottky barrier, reducing the level of oxygen vacancy defects and suppressing the In metal reduction of IGZO. Using this process, we achieve high-quality Schottky characteristics with a rectification ratio of 2x10^4 at 0.7 V, Schottky barrier of 0.66 eV and ideality factor of around 1.38. Furthermore, we proposed how charge carriers move based on schematic diagrams of carrier distributions in the physical interface modifier through I-V curve extrapolation method under bias conditions.

M.P1.18
16:30
Authors : Byeong-Seok Moon (1), Dong-Hwan Kim (1, 2)
Affiliations : (1) School of Chemical Engineering, Sungkyunkwan University, Suwon, South Korea 16419 (2) Biomedical Institute for Convergence at SKKU (BICS), Sungkyunkwan University, Suwon, South Korea, 16419

Resume : Multiphoton upconversion of lanthanide-doped materials has proven the potential for future applications, such like solar energy harvesters, deep brain optogenetics, and near-infrared photoreceptors for mammalian retina. Behind the great success of the upconversion, there has been continued effort to realize the breakthrough in upconversion efficiency. One of the most promising approaches is to distort the lattice symmetry of the host materials to increase non-centrosymmetric crystal-fields, which is crucial for deceiving the parity-forbidden nature of 4f-4f optical transitions, that typically demonstrated by applying electric fields or pressure, doping interstitial ions, and rapid quenching of the molten host materials. However, all these previous techniques have limited their practicability because they limit the operating conditions or interfere in the synthesis chemistry. Here, we describe a new post-synthetic enhancement method for NaYF4-based upconverters, which not only provides high upconversion efficiency and high spectral purity in red region, but also maintains the high-quality morphology of the initial materials. The enhancement was realized by the lattice disarrangement during the hexagonal to cubic phase transformation of NaYF4, which is performed by low-pressure annealing. We believe that our method is promising for the seamless micro-optical devices, e.g., multiphoton upconverting microlasers, by overcoming the limitation of the native upconversion materials.

M.P1.19
16:30
Authors : Hyun-Mi Kim, Min-Sik Kim, Ki-Ju Kim, Minsu Kim, Sangbong Lee, Kyu Hyun Lee Hyeongkeun Kim, Ki-Bum Kim
Affiliations : Hyun-Mi Kim(Research Institute of Advanced Materials, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea); Min-Sik Kim, Ki-Ju Kim, Minsu Kim, Sangbong Lee, Ki-Bum Kim (Department of Materials Science and Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul, 08826, South Korea); Kyu Hyun Lee, Hyeongkeun Kim(Korea Electronics Technology Institute, 25 Saenari-ro, Bundang-gu, Seongnam-si, Gyeonggi-do 13509, South Korea)

Resume : Chemical vapor deposition (CVD) on graphene synthesis using hydrocarbon precursor has attracted much attention owing to its scalability and compatibility with fabrication of conventional electronic devices. CVD graphene has defects such as grain boundary due to kinetic limitation of nucleation and growth. Characteristics of grain boundary dominate the performance such as electrical conductivity, mechanical strength, impermeability of molecules, and so on. Graphene grains on Cu is simply confirmed by Cu oxidation. In this presentation, the evolution of Cu oxidation through graphene is detail investigated as temperature (180℃ ~ 240℃) and time (10 min ~ 6hr). The Cu oxidation kinetics through graphene is determined from the oxidation coverage quantitatively extracted from OM images. The oxidation of Cu through graphene was carried out by out-diffusion of Cu through CuO2 which is confirmed by cross-sectional TEM observation about CuO2 on graphene and by activation energy of kinetic parameter of 1.5 eV. After Cu oxidation as a function of time and temperature, we measure the electrical properties of all graphene samples by Hall measurement. As the oxidation of Cu through graphene proceeds, the carrier concentration of graphene remains unchanged from the initial value of 1.5×1013 cm-2 and the carrier mobility remains at the initial value of 1570 cm2/vs until 15% Cu oxidation, and then rapidly decreases to 50% and eventually loses mobility. We can determine the correlation between the oxidation coverage of Cu and the electrical properties of graphene. Percolation probability from simple modeling of Cu oxidation through graphene is well predicted carrier mobility of graphene. This interrelationship would enable the prediction of electrical properties through graphene visualization by Cu oxidation.

M.P1.20
16:30
Authors : A.L. Kozlovskiy1,2*, A. Zikirina1, K.K. Kadyrzhanov1, A.V. Petrov4, M.V. Zdorovets1,2,3
Affiliations : 1 L.N. Gumilyov Eurasian National University, 010008, Astana, Kazakhstan 2 The Institute of Nuclear Physics, 050032, Almaty, Kazakhstan 3Ural Federal University, Yekaterinburg 620075, Russia 4 Scientific-Practical Materials Research Centre, National Academy of Sciences of Belarus, Minsk, Belarus

Resume : An important factor for the practical application of nanostructures is the study of the effect of ionizing radiation on the structural and conductive properties of nanomaterials, as well as an assessment of the possibility of using ionizing radiation for the directed modification of the physicochemical and structural properties of nanostructures. When nanostructured materials are irradiated with heavy ion beams, additional defects arise in the crystal structure that can change the properties of nanomaterials both in the negative direction (the formation of amorphous regions, partial destruction of the structure) and in the positive direction (annealing of defects that occurred during the synthesis, improving the conductive properties) [1-5]. Monitoring the processes of directed modification of structural properties is a promising task for research. The results of a study of the effect of heavy Хе22+ ions on the morphology, phase composition, structural and conductive characteristics of CoZnOx nanowires are presented. As a result of the studies, it was found that an increase in the irradiation fluence leads to a change in the phase composition, due to the decomposition of the oxide phase of CoO and the predominance of the substitutional solid solution Co0.65Zn0.35 in the structure of the cubic phase. Analysis of SEM and TEM images of the studied nanowires made it possible to determine that for the irradiated samples, there is a change in the surface morphology of the nanowires, followed by the formation of small feather-like growths and an increase in grain size due to phase transformations and a change in the elemental composition of the nanowires. It was found that an increase in the irradiation fluence and a decrease in the oxide phase in the structure leads to a decrease in the concentration of dislocations and vacancies in nanowires, which indicates partial relaxation of defects as a result of irradiation. This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (No. BR05235921). 1. Kadyrzhanov, D. B., et al. "Modification of structural and conductive properties of Zn nanotubes by irradiation with electrons with an energy of 5 MeV." Materials Research Express 4.12 (2017): 125023. 2. Ibragimova, M. A., et al. "Influence of the applied potentials difference on structural and conductive properties of CoZnO nanotubes." Materials Research Express 5.4 (2018): 045010. 3. Kozlovskiy, А., et al. "Effect of irradiation with C2+ and O2+ ions on the structural and conductive characteristics of copper nanostructures." Materials Research Express 6.7 (2019): 075072. 4. Panchal, Suresh, and R. P. Chauhan. "Variation in Structural, Electrical and Optical Properties of Selenium Nanowires After Irradiation with Ni 6+ Ions." Electronic Materials Letters 15.2 (2019): 216-226. 5. Kozlovskiy, А., et al. "Study of the effect of irradiation with Ca5+ ions on the increase in Ni nanotubes lifetime, applicable as the basis for lithium-ion batteries." Materials Research Express 6.8 (2019): 085074.

M.P1.21
16:30
Authors : D.B.Borgekov1,2, M.V. Zdorovets1,2,3
Affiliations : 1 L.N. Gumilyov Eurasian National University, 010008, Astana, Kazakhstan 2 The Institute of Nuclear Physics, 050032, Almaty, Kazakhstan 3Ural Federal University, Yekaterinburg 620075, Russia

Resume : The most important conditions for the practical application of nanostructures and devices based on them are their resistance to external influences, such as thermal heating during operation, irradiation with various types of radiation, and corrosion [1-3]. In this regard, one of the urgent tasks today is the search for the possibility of improving the operational characteristics of nanostructured materials using various types of ionizing radiation. In this case, unlike heavy ion irradiation, which in most cases leads to degradation and destabilization of nanostructures and their physicochemical properties, exposure to electrons or gamma radiation leads to annihilation of point defects that have arisen during the preparation of nanostructures [4,5]. In this connection, the aim of this work is to study the possibility of using electron radiation to anneal point defects in FeNi nanostructures, the interest in which is due to the possibility of their practical application not only in microelectronics, but also in biomedicine. The structural properties and phase composition of the synthesized microstructures were modified using an ELV - 4 linear accelerator (Kurchatov, Kazakhstan) by irradiating an irradiation dose of 50 - 500 kGy with a step of 50 kGy with an electron beam of 5 MeV. The studied microstructures were irradiated in air. test samples. SEM, EDA, and SAR were used as research methods. Using the method of X-ray diffraction, three stages of phase transformations were established: FeNi3/FeNi → FeNi3<

M.P1.22
16:30
Authors : R. I. Eglitis, J. Purans, J. Gabrusenoks, A. I. Popov
Affiliations : Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga LV1063

Resume : We analyze the systematic trends in the ABO3 perovskite bulk and (001) surface F-center calculations. For example, we recently performed ab initio calculations for the F-center in the BaTiO3 and SrZrO3 bulk and on the BaO and ZrO2-terminated (001) surface using a supercell model and a hybrid B3PW exchange-correlation functional [1-3]. We find that two Ti atoms nearest to the bulk F-center in BaTiO3 are repulsed, while nearest eight oxygen and four barium atoms relax towards the oxygen vacancy (by 1.06, 0.71 and 0.08% of the lattice constant a0, respectively). The magnitudes of atomic displacements around the F-center located on the BaO-terminated (001) surface in most cases are larger than those around the bulk F-center (0.1, 1.4 and 1.0% of a0). The bulk and BaO-terminated (001) surface F-center bands are located only 0.23 and 0.07 eV under the conduction band bottom, indicating that the F-center is a shallow donor. Our calculations demonstrate considerable increase of the chemical bond covalency between the BaTiO3 bulk F-center and its nearest Ti atoms equal to 0.320e, and even larger increase for BaO-terminated (001) surface F-center and its nearest Ti atom 0.480e, in comparison to relevant Ti-O chemical bond covalency in the perfect BaTiO3 bulk 0.100e. The difference between F-center formation energy in BaTiO3 bulk (10.3 eV) and on its BaO-terminated (001) surface (10.2 eV) trigger the segregation of the F-center from the bulk towards the BaO-terminated (001) surface. We also performed ab initio calculations for BaTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) interfaces [4] as well as ReO3 polar (001) nano-surfaces. For BTO/STO and PZO/SZO heterostructures, we found that the number of interface layers do not influence much the electronic structure of studied structures, while termination of deposited BTO and PZO (001) thin film atop of STO and SZO substrates considerably shift the band edges with respect to the vacuum level and thus reduce the band gap. References: [1] R.I. Eglitis and S. Piskunov, Comput. Condens. Matter 7, 1-6 (2016) [2] M. Sokolov, R.I. Eglitis et al., Int. J. Mod. Phys. B 31, 1750251 (2017) [3] R.I. Eglitis and A.I. Popov, J. Nano-Electron. Phys. 11, 01001 (2019) [4] S. Piskunov and R.I. Eglitis, Solid State Ionics 274, 29-33 (2015)

M.P1.23
16:30
Authors : Yu.A. Mastrikov(1), G. Zvejnieks(1), L.L. Rusevich(1), E.A. Kotomin(1), F. Illas(2)
Affiliations : 1) Institute of Solid State Physics, University of Latvia, 8 Kengaraga, LV1063, Riga, Latvia 2) Institute of Theoretical and Computational Chemistry, University of Barcelona, Martí i Franquès 1, E-08028 Barcelona

Resume : Doped strontium titanate (SrTiO3, STO) is a promising material for photocatalytic water splitting and hydrogen production. Water dissociation barrier on STO flat surfaces, however, is relatively high, which limits the reaction rate. Lowering this barrier could greatly improve the overall performance of the energy conversion process. Experimental, as well as theoretical, studies show that STO surfaces provides plenty of photocatalytic sites. In particular, recent developments in nanotechnology of STO offer, instead of a standard flat surface, nanoparticles with multiple, well-defined (001) and (110) facets. These nanoparticles are characterized with a whole set of stepped surfaces, combining (001) and (110) steps. Whereas the process of water splitting on the facets could be similar to that on the flat STO surface, edges of the facets and steps on nanoparticles serve as a new and exciting feature of the well-known material. The process of water splitting on the edges of STO nanoparticles was modelled deploying the DFT method implemented in the plane wave and localized orbital basis sets*. The atomic and electronic structures of edges of various combinations of (001) and (110) surfaces were designed and computationally studied. The most energetically favorable water adsorption sites were found. Dissociation barriers were calculated by means of the NEB method. The electron charge transfer was also analyzed. *VASP5.3, CRYSTAL17

M.P1.24
16:30
Authors : Marina Romanova(1), Stanislav Cichon(2), Yuri Dekhtyar(1), Premysl Fitl(3), Joris More-Chevalier(2), Michal Novotny(2), Lenka Volfová(2)
Affiliations : (1) Institute of Biomedical Engineering and Nanotechnologies, Riga Technical University, Riga, Latvia; (2) Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; (3) University of Chemistry and Technology, Prague, Czech Republic

Resume : Black metals are metals with a sponge-like nanoporous surface. Their surface appears black because light enters the pores and does not exit back due to multiple reflections. Black metals can be used as heat-absorbing coatings in thermal detectors or pyroelectric devices. In this study, 500 nm and 1000 nm thick black aluminium (B-Al) films were deposited on 1 mm thick fused silica substrates using pulsed DC magnetron sputtering in a mixed atmosphere of argon and nitrogen of 94% and 6% respectively. The resulting B-Al films had a soft surface which was easily susceptible to scratching. We observed that nanowires begin to grow from scratches and small abrasions on the film surface when the films were annealed in vacuum of 10-3 Pa at a substrate temperature of 350 °C. Energy-dispersive X-ray analysis confirmed that the atomic percentage of aluminium was 70–80% both in the film and the nanowires, and the remaining elements were carbon, nitrogen, and oxygen. Longer nanowires grew in the case of a thicker film. Some nanowires had a spiral shape that suggested that their growth was driven by a screw-dislocation mechanism. The results of the exoelectron emission measured from the B-Al films during annealing suggest that the heat treatment causes structural changes in the B-Al film at substrate temperatures higher than 250 °C. Nevertheless, no visual changes in the shapes of the mechanically intact pores were observed after annealing when examined with scanning electron microscopy.

M.P1.25
16:30
Authors : A.A. Nevar, N.N. Tarasenka, M.I. Nedel`ko, N.V. Tarasenko
Affiliations : B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, 68-2 Nezalezhnasti Ave., 220072 Minsk, Belarus

Resume : Transition metal-doped ZnO nanoparticles (NPs) have attracted great interest due to a unique combination of their optical and magnetic properties promising for a variety of practical applications. Here we report a fabrication of cobalt doped ZnO NPs synthesized by electrical discharge treatment of mixture of metallic zinc and cobalt micropowders (with Co:Zn atomic ratio 1:10) submerged in distilled water. The crystal structure, phase composition, optical and magnetic properties of the NPs formed were examined. The developed preparation technique was shown to be suitable for Co-doping of ZnO. The introduced structural defects modify the absorption and photoluminescence (PL) spectra of the synthesized NPs manifested in the reduction of the band gap energy, suppression of band edge UV emission along with the intensification of the visible emission. The bang gap of the prepared ZnO estimated based on the Tauc`s model was found to be reduced from 3.28 eV for pure ZnO to 2.88 eV for Co-doped NPs. The PL spectra of pure ZnO was characterized by a weak emission in ultraviolet at 400 nm and a broad emission band at 620 nm. The UV emission related to the near band-edge emission was not found in the Co-doped ZnO sample. The broad luminescence band associated with the formation of defects was observed in the range from 450 nm to 750 nm. This has been explained on the basis of incorporation of impurity levels by the dopant along with intrinsic defects in the structure of ZnO.

M.P1.26
16:30
Authors : Gusakov, V.E.*(1), Gusakova, J.V.(2), Tay, B.K.(3)
Affiliations : (1)Scientific-Practical Materials Research Center of NASB, Belarus (2)Novitas Center, Nanyang Technological University, Singapore (3) CINTRA UMI CNRS/NTU/THALES, Singapore

Resume : In many aspects, MoS2 can be considered as prototypical transition metal dichalcogenide (TMD) for which first principal studies are performed to study TMDs. It is well known that defects significantly alter the electronic properties of semiconductors, and thus affect their practical applications. We present a theoretical study of the formation, diffusion and electronic properties of intrinsic points defects (vacancy and interstitial atom) in monolayer and bulk MoS2. All calculations have been performed using a crystal supercell method (the supercell of 96 and 48 atoms was used for bulk and monolayer MoS2 respectively). Quantum Espresso implementation of the DFT was used for the computation of the structure and electronic properties. We used PAW pseudopotentials and PZ LDA and PBE GGA approximations of the exchange-correlation energy. We present the general approach to the calculation of the energy formation of intrinsic point defects in TMDs based on the calculation of the energy formation of Frenkel pair (vacancy + interstitial atom) without using chemical potentials. We also, for the first time, present complete calculation of the diffusion coefficient (pre-exponential factor and activation barrier) of intrinsic defect and analyzed the influence of the defect charge states on the diffusion coefficient. So for monolayer MoS2 we have obtained the energy formation of Frenkel pair equal to 12.38 eV and 3.95 eV for Mo and S respectively.

M.P1.27
16:30
Authors : S.I. Drapak (1, 2), Y.B. Khalavka (2), V.D. Fotiy (1), O.I. Fediv (3)
Affiliations : (1) Photon-Quartz Design & Technology Ltd., Chernivtsi, 58032, Ukraine, e-mail: sdrapak@ukr.net ; (2) Institute of Biology, Chemistry and Bioresources, Yuriy Fedkovych Chernivtsi National University, Chernivtsi, 58012, Ukraine; (3) Bukovinian State Medical University, Chernivtsi, 58000, Ukraine.

Resume : 2D layered InSe & GaSe from the group-13 post-transition metal monochalcogenides possess great potential for new-generation electronic & optoelectronic nanodevices. To obtain InSe & GaSe in nanodimensional form different grown techniques it is used as follows: vacuum and flash evaporation, molecular beam epitaxy, colloidal methods, etc. The best electric properties and photoelectric parameters demonstrate InSe & GaSe based nanodevices whose fabrication involves semiconducting nanosheets obtained from bulk crystals by exfoliation. And, if such InSe based nanodevices are basically stable in ambient conditions, GaSe nanosheets are susceptible to rapid destruction (i.е. oxidation) on air. It is accepted that oxidation is associated with presence of Se vacancies or other defects on vdW surfaces of these materials that represent adsorption centers of water molecules or oxygen. In contrast, we show that unstable on air are nanosheets obtained from structurally perfect crystals (X-ray topography investigations for GaSe: concentration of basal dislocations (N) does not exceed 10^2 per sq cm), and stable - from defect crystals (for InSe N significantly exceeds 10^5 per sq cm). Necessary conditions for InSe & GaSe nanosheets instability on air are the pristine basal plane and daylight illumination. If vdW surface contains defects or mechanical damage, oxidation will not occur. We suggest the model that explains instability of defect-free InSe & GaSe nanosheets on air at illumination.

M.P1.28
16:30
Authors : D.H. Daurenbekov, T.N. Nurakhmetov, A.Zh. Kainarbay, Zh. T. Karipbayev, Zh.M. Salikhodzha, A.M. Zhunusbekov, M. Kemere1
Affiliations : L.N. Gumilyov Eurasian National University, Nur-Sultan, Kazakhstan; University of Latvia, Riga, Latvia1;

Resume : Semiconductor quantum dots have various applications in optical devices due to their quantum confinement properties. One of the most important properties of these nanocrystals is the size-tunable fluorescent emission. Opportunity of tuning physical properties such as band gap by controlling their shapes and sizes. Doping the semiconductors quantum dots with transition-metals such as Cu, Co and Mn and creates traps states in the band gaps and affect relaxation and luminescence of the host semiconductors. In this work, we use the method of time resolved spectroscopy to study the kinetic characteristics of CdSe-Cu quantum dots. Using the resolution spectroscopy method, it is possible to analyze complex luminescence spectra of pure and doped matrices Core CdSe quantum dots usually show the short and longer lifetime component. The short component basically associated with intrinsic recombination of initially filled ground states. The longer lifetime component associated with involvement of surface states in the carrier recombination process. The doping or traps states complicate luminescence decay. Sample CdSe-Cu was excited with a YAG: Nd repetitive laser with a wavelength of 450 nm and a pulse duration of 5 ns. The luminescence spectrum was in the range from 500 to 700 nm with a maximum of about 567 nm. At a wavelength of 567 nm, luminescence decays to 1 μs and is described by the sum of three exponents 6.92, 24.28 and 100.81 ns. Intensity of Luminescence decays decreases 100 times to 1 microsecond.

M.P1.29
16:30
Authors : Kirill A. Subbotin, Sergei K. Pavlov, Anatolii I.Titov, Denis A. Lis, Valerii V. Voronov, Evgenii V. Zharikov
Affiliations : Prokhorov General Physics Institute of Russian Academy of Sciences, Moscow, Russia Mendeleev University of Chemical Technology of Russia, Moscow, Russia

Resume : Sodium-Gadolinium Tungstate NaGd(WO4)2 single crystals, doped by trivalent lanthanide ions, are promising laser crystals possessing the unique combination of properties. Among the main problems, typical for this crystal one should mention non-stability of chemical composition, and low mechanical strength. Both these problems are caused in considerable extent by non-optimal melt composition. The congruently melting composition is unknown for this system, but there are some reasons to assume that it is quite different from the stoichiometric one. We have grown the series of NaGd(WO4)2 single crystals by Czochralski from the melts with shift of their compositions for different sides out from the stoichiometry. The actual compositions of the crystals were measured by microprobe analysis. The measurement of unit cell parameters of the grown crystals by XRD in combination with hydrostatic densities measurements allowed to calculate the actual molar weights of the crystals and the concentrations of vacancies in different sub-lattices of the crystals. Micro-hardness and crack-resistance of the crystals have been also measured. The dependences of all the measured values on the initial melt compositions were summarized and analyzed. As the result, the optimum melt composition, from point of view of congruent melting, and of the mechanical strengths, was determined for NaGd(WO4)2. The research was supported by Russian Scientific Foundation (grant # 18-12-00517)

M.P1.30
16:30
Authors : A. Stesmans*, B. Schoenaers, and V. V. Afanas’ev
Affiliations : Department of Physics and Astronomy, University of Leuven, 3001 Leuven, Belgium

Resume : Exfoliated flakes from molybdenite crystals often still serve as basic material for benchmark 2 dimensional MoS2 fundamental and device-oriented research. In this view results are presented of a multi-frequency electron paramagnetic resonance (EPR) study on a series of natural 2H MoS2 crystals taken from various (7) geological sites with the intent to explore the variations in quality and properties in terms of occurring paramagnetic point defects, with particular focus on the assessment of the predominant type of impurity dopant. The sample set covers three types of overall doping regimes, i.e., p-type, n-type, and mixed. The doping type appears primarily governed by substitutional impurities as evidenced by the observed As and N acceptor (both substituting for S) and Re donor (substituting for Mo) signals. For all p-type specimens, doping is found to be ruled by As where, however, a strong variation is revealed in doping uniformity, apparently not directly correlated with the dopant density. Without specific precautions taken, surface contamination related EPR signals are observed in virtually all as-excavated geo-MoS2 specimens. While the origin of various signals remains elusive, two prominent ones are identified as concerning oxo-Mo5 compounds and Mn2 centers, respectively. The results bear out the necessity of rigorous surface cleaning, even including removal of surface layers, to obtain pristine MoS2 parent crystals suitable for exfoliation of high quality flakes.

M.P1.31
16:30
Authors : A.Z. Kainarbay1, T.N. Nurakhmetov1, Z.T. Karipbayev1, А.А. Eliseev2, D.K. Daurenbekov1, Z.M. Salikhodzha1, A.M. Zhunusbekov1, A. Akhmetova1
Affiliations : 1 Faculty of Physical-Technical Science, L.N. Gumilyov Eurasian National University, Nur–Sultan, Kazakhstan 2 Faculty of Material Science, M.V. Lomonosov Moscow State University, Moscow, Russia

Resume : Current manufacturing of solar cells is almost based on polycrystalline silicon. Now, solar cells of the third generation based on different nanomaterials including nanoparticles with predictable high solar energy conversion coefficient and lower cost of technology. Different nanoparticles are being studied as a promising practical application of new solar energy materials, as materials that can potentially increase the efficiency rate of solar cells. Results of some authors achieved passivation of surface defects of crystalline silicon; thin films based on quantum dots transmit long-wavelength solar radiation with a noticeable absorption of short-wave-length part. In others, researched the possibility of implementing “down shifting”, i.e. transformation of the high-energy part of solar radiation during interaction with a film, as a result of which nanoparticles will luminesce in the low-energy spectral range. In this work, we have try to colloidal synthesis of 2D CdTe nanosheets (core-shell type) and use in PV application. The interest for 2D geometry objects is motivated by their exceptional electrical, optical others properties. CdTe (Eg = 1.44 eV) is very perspective semi-conductor materials for photovoltaic applications.

M.P1.32
16:30
Authors : A.N.Kiryakov(1), A.F.Zatsepin(1), A.S.Doroshkevich(3), N.N.Nikiforova(2), B.L.Oksengendler*(1,2)
Affiliations : (1) Ural Federal University (UrFU), Yekaterinburg, Russia (2) Institute of Ion-Plasma and Laser Technologies (IPLT UAS), Tashkent, Uzbekistan (3) Joint Institute for Nuclear Research (JINR), Dubna, Russia

Resume : The high ionicity of chemical bonds in multicomponent solids with an ionic bond opens up an interesting possibility of stimulating the formation of antisite defects in them during photo exposure. We set the task to create a model of the formation of antidesite defects during photo exposure, using the concept of the statistical interaction of antidesite defects with exciton excitations. The essence of the idea is that a significant increase in the Coulomb energy during the formation of neighboring side defects can be compensated by the overlap of this exchanged pair by exciton excitation, in which the excess of the positive charge of the defect site is compensated by the electronic part of the exciton, while the lack of a positive charge on the other component of the defect site is compensated by the hole component exciton. The model is built on the basis of statistical thermodynamics methods both in bulk and near-surface versions for very different media, such as spinels, zirconium and yttrium oxides, organic-inorganic perovskites and other objects. Comparison of the simulation results with the available rich experimental data shows the adequacy of the proposed model.

M.P1.33
16:30
Authors : Aswin kumar Anbalagan1, Shivam Gupta2, Ashish kumar1, Shu Chih Haw3, Nyan-Hwa Tai2, Fan-Gang Tseng1 and Chih-Hao Lee1
Affiliations : 1 Department of Engineering and System Science, National Tsing Hua University, Hsinchu, Taiwan 30013 2 Department of Material Science and Engineering National Tsing Hua University, Hsinchu, Taiwan 30013 3 National Synchrotron Radiation Research Center, Hsinchu, Taiwan 30077

Resume : In this work, irradiation effects due to 60Co gamma ray on the optical, electronic and structural properties of zinc oxide (ZnO) films and the interaction with irradiated cotton fabrics are studied. XRD results revealed that the crystallinity of ZnO film gets decreased to 59.6 % after 9 kGy irradiation dose and also showed shrinkage in lattice parameters which could be associated due to the oxygen deficiency or defects created in sample due to irradiation. The optical energy analysis from UV-Vis spectroscopy showed an increase in band gap from 3.32 eV to 3.34 eV after exposure to higher dose, which may be attributed due to oxygen deficiency or due to Burstein-Moss effect. These results are also consistent with NEXAFS results obtained from Zn L3 edge and O-K edge demonstrating further that there is an oxygen inadequacies created in the samples after exposing to gamma irradiation. XPS results revealed that the binding energy shift of Zn is around 4 eV at higher dose, which corresponds to an oxidation state of Zn4 . In comparison to pristine one, the highly surface oxidation state of Zn could be attributed not only owing to defects created in bulk ZnO alone but also reveals the oxygen ions transfer from the surface of Zn nanoparticle to the radical formation of the cotton fabrics due to gamma ray exposure. This result might enhance the binding between the coated functional nanoparticles and cotton fabrics, which could be a very useful application for the textile industry.

M.P1.34
16:30
Authors : S. Bhowmick,S. Pal, M. Gupta, A.K. Bakshi, R. Hübner, A. Kanjilal
Affiliations : Department of Physics, School of Natural Sciences, Shiv Nadar University, NH-91, Tehsil Dadri, Gautam Buddha Nagar, Uttar Pradesh 201314, India; Department of Physics, School of Natural Sciences, Shiv Nadar University, NH-91, Tehsil Dadri, Gautam Buddha Nagar, Uttar Pradesh 201314, India; UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore, Madhya Pradesh 452 001, India; Radiological Physics & Advisory Division, Health, Safety & Environment Group, Bhabha Atomic Research Centre, Anushaktinagar, Mumbai, 400094, India; Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstrasse 400, 01328 Dresden, Germany; Department of Physics, School of Natural Sciences, Shiv Nadar University, NH-91, Tehsil Dadri, Gautam Buddha Nagar, Uttar Pradesh 201314, India

Resume : In recent days, due to increased use of hadron therapy for cancer and tumor treatment real time dose monitoring as well as localized dose measurement near to the affected area of the body is essential. Unlike presently used dosimeters, the optically stimulated luminescence (OSL) dosimeters gained the attraction as one of the dose measurement modality due to its small dimensionality, zero power consumption and no data storage requirement. Among several known thermoluminescence/Optically stimulated luminescence (TL/OSL) oxide phosphors, carbon-doped alumina (C:Al2O3) is favorable for radiation dosimetry, especially in medical field owing to its tissue equivalent radiation absorption, simple glow curve, and high sensitivity. Here, a facile approach to improve the sensitivity of electrochemically anodized nanoporous AAO is presented by doping carbon for radiation dosimetry. Initially, ion implantation technique was employed for carbon doping in AAO in a controlled manner. Microstructural studies reveal the evolution of porous structure followed by the carbon distribution up to 200 nm. The generation of optically active F+ centres with increasing ion fluence (ions/cm2) was examined by photoluminescence (PL) investigation at room temperature and TL measurement, while the chemical nature of defect centers has been extracted by phosphorescence, time resolved PL, XPS and XANES analyses. Finally, the feasibility of AAO as a radiation dosimeter was established by TL/OSL measurement.

M.P1.35
16:30
Authors : А. Lebedev, A. Naumova, B. Zhalnin, N. Vagapovа., S. Sharov, E. Obrucheva, S. Didenko, O. Rabinovich, S.Sizov, Yu. Osipov
Affiliations : NUST MISIS

Resume : This work is focused on InGaP and InAlP epitaxial layers growth, which are the main materials not only for contemporary triple-cascade solar cell, but also in other promising photovoltaic devices. For the spacecraft power supply, solar cells with a structure formed by three dozen nanoepitaxial layers forming InGaP / InGaAs / Ge cascades are promising. The optimal technological parameters for the InGaP and InAlP epitaxial growth are determined. The growth results of single-crystal InxGa1-xP epitaxial layers with different Indium and Gallium atoms concentration on a Ge substrate, as well as InxAl1-xP layers with different Aluminum and Indium atoms concentration on Ge and GaAs substrates are discussed. The layers were grown by MOCVD with a vertical reactor. The rocking curves obtained using high-resolution two-crystal X-ray diffractometry were investigated. By high-resolution two-crystal X-ray diffractometry the lattice parameter and the ratio of indium / gallium / aluminum atoms in the layers were calculated. The dependence of the solid phase composition versus the gas phase composition was detected based on the lattice parameter data. It was shown that, as a criterion for grown structure quality investigation, at the same time with the diffraction maxima mismatch, diffraction X-ray peaks broadening can be. It is detected that for the InxGa1-xP solid solution in the range X=45–53 % and for InxAl1-xP in the range X = 46-51%, a high perfection of the single-crystal structure and a slight diffraction X-ray peaks broadening (less than 200 arcsec) are observed. For the InxAl1-xP structure, the substrate influence on the epitaxial layer parameters is shown.

M.P1.36
16:30
Authors : Ihor Sahalianov, Taras Radchenko, Valentyn Tatarenko
Affiliations : Linköping University, 60174 Norrköping, Sweden G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine, 03142 Kyiv, Ukraine

Resume : As for all crystalline solids, the presence of a certain amount of disorder in graphene — the thinnest known material nicknamed as a ‘miracle material’ due to its superior properties — is dictated by the second law of thermodynamics. Defects play a role of disorder and are always present in graphene samples due to the imperfection of the fabrication processes. Moreover, they are not always stationary and can migrate with a certain mobility, which is governed by the activation barrier and temperature. In the present work, we study the electron transport properties of single-layer graphene with different types of point- and line-acting defects in a wide ranges of tensile and shear strains. To calculate numerically the dc conductivity, we utilize the quantum-mechanical time-dependent real-space Kubo–Greenwood formalism, which allows to study graphene sheets approaching the realistic dimensions of millions of atoms. Comparing the obtained results with available in the literature experimental results for CVD-grown graphene, we observe agreements or contradictions depending on the model parameters and conditions of the experiments. We explain possible reasons of why a band (transport) gap has not been observed in some experimental investigations and suggest possible solutions.

M.P1.37
16:30
Authors : Farlenkov, A.A.*(1), Zhigalina, O.M.(2), Khmelenin, D.N.(2), Аtanovа, A.V.(2), Basu, V.G.(2), Bobrikov, I.A.(3), Khodimchuk, A.V.(1), Shevyrev, N.A.(1), Vlasov, M.I.(1), Porotnikova, N.M.(1), Pavlov, D.S.(1), Belozerov, A.S.(4) & Ananyev M.V.(1)
Affiliations : (1)Institute of High Temperature Electrochemistry of the Ural Branch of the RAS, 620990 Ekaterinburg, Russia; (2)Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of the RAS, 119333 Moscow, Russia; (3)Joint Institute for Nuclear Research, 141980 Dubna, Russia; (4)M. N. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, 620108 Ekaterinburg, Russia

Resume : The hydrogen diffusion in the strontium-doped lanthanum scandate with a perovskite structure, which is promising electrolyte material for protonic ceramic fuel cells, is investigated by the hydrogen isotope exchange method and the high-temperature thermogravimetric analysis in the temperature range of 500–800 °С and pressure ranges of hydrogen and water vapor in the gas phase of 0.2–4.1 kPa and 8.1–24.3 kPa, respectively. The electrical conductivity of investigated proton-conducting oxide was studied using electrochemical impedance spectroscopy in the temperature range of 300–750 °C and pressure of dry hydrogen isotopes (protium and deuterium) of 0.2 kPa. The values of the hydrogen diffusion coefficients, obtained by the electrochemical impedance spectroscopy and the hydrogen isotope exchange methods, under the same conditions were found to coincide. Thus, the strontium-doped lanthanum scandate can be considered a unipolar protonic conductor in an atmosphere of dry hydrogen. It was revealed that in a humid atmosphere diffusion in the oxide occurs with the coupled diffusion of oxygen and hydrogen ions. The existence of structural inhomogeneity in a polycrystalline sample of investigated oxide was recognised using electron backscatter diffraction method. Transmission electron microscopy revealed that these structural inhomogeneities are boundaries between antiphase domains. In the present work, the influence of found defects on the ion transport routes are discussed.

M.P1.38
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08:45 PLENARY SESSION 1    
09:45 Coffee break    
 
Radiation Defects - II : Katerina Aifantis
10:15
Authors : Maxim Ananyev
Affiliations : Institute of High Temperature Electrochemistry of the Ural Branch of the Russian Academy of Sciences

Resume : Mass transfer between the gas phase and oxide materials play an important role in different electrochemical applications (solid oxide and protonic ceramic fuel cells and electrolysis cells, electrochemical exchange reactors etc) and catalytical systems. In this contribution oxygen and hydrogen transfer and surface exchange are considered taking into account defect formation both in the bulk and on the surface of the oxide materials. Parameters of oxygen and hydrogen surface exchange and diffusivities have been determined by means of 16O/18O and H/D isotope exchange method with gas phase equilibration. It was shown that rate-determining stage of the oxygen surface exchange is caused by the defect chemistry of the outermost layer of the oxides based on cobaltites and nikelites of lanthanides. Protonic defects, local ordering-disordering as well as nano-scale domain structure play an important role in surface exchange and diffusivity of hydrogen in protonic conducting oxides based on lanthanum scandate. Hydrogen and methane incorporation into the protonic oxides based on lanthanum scandate has been experimentally and theoretically studied for the first time. [1] M.I. Vlasov, V.M. Zainullina, M.A. Korotin, A.S. Farlenkov, M.V. Ananyev (2019). Effect of proton uptake on the structure of energy levels in the band-gap of Sr-doped LaScO3: diffuse reflectance spectroscopy and coherent potential approximation calculations. Physical Chemistry and Chemical Physics, 21, 7989. [2] E. Tropin, M. Ananyev, N. Porotnikova, A. Khodimchuk, S. Saher, A. Farlenkov, E. Kurumchin, D. Shepel, E. Antipov, S. Istomin, H. Bouwmeester (2019). Oxygen surface exchange and diffusion in Pr1.75Sr0.25Ni0.75Co0.25O4−δ. Physical Chemistry and Chemical Physics, 21, 4779. [3] E.S. Tropin, M.V. Ananyev, A.S. Farlenkov, A.V. Khodimchuk, A.V. Berenov, A.V. Fetisov, V.A. Eremin, A.A. Kolchugin (2018). Surface defect chemistry and oxygen exchange kinetics in La2–xCaxNiO4+δ. Journal of Solid State Chemistry, 262, 199. [4] M.V. Ananyev, A.S. Farlenkov, E.Kh. Kurumchin (2018). Isotopic exchange between hydrogen from the gas phase and proton-conducting oxides: Theory and experiment. International Journal of Hydrogen Energy, 43(29), 13373. [5] M.V. Ananyev, V.A. Eremin, D.S. Tsvetkov, N.M. Porotnikova, A.S. Farlenkov, A.Yu. Zuev, A.V. Fetisov, E.Kh. Kurumchin (2017). Oxygen isotope exchange and diffusion in LnBaCo2O6−δ (Ln=Pr, Sm, Gd) with double perovskite structure. Solid State Ionics, 304, 96. [6] A.S. Farlenkov, A.G. Smolnikov, M.V. Ananyev, A.V. Khodimchuk, A.L. Buzlukov, A.V. Kuzmin, N.M. Porotnikova (2017). Local disorder and water uptake in La1–xSrxScO3–δ. Solid State Ionics, 306, 82.

M.IV.1
10:45
Authors : H.A.Qayyum
Affiliations : Department of Physics. College of Applied and Supportive studies. King Fahd University of Petroleum and Minerals.

Resume : In this paper, we observed the fundamental as well as surface point defects based optical transitions in as-deposited cerium oxide thin film with the help of light- electron interaction, assisted by an external electric field. An electric field, acted as a perturbation, was induced across the cerium oxide thin film, which was encapsulated between the gold electrodes. The interaction of electrons with light under electric field revealed the two optical transitions, which were analysed by the Aspnes third derivative model. Based on the results, we observed the fundamental transitions associated with CeO2 thin films. Moreover, the reduced stoichiometry of as deposited CeO2 from Ce+4 to Ce+3 caused the surface point defects as revealed by XPS analysis. This results the Ce4f1 states in the band gap as observed by the electric field assisted optical spectrum.

M.IV.2
11:00
Authors : Porotnikova, N.M.*(1,2), Khodimchuk, A.V.(1,2), Naumov, S.V.(3), Vlasov, M.I.(1,2) Farlenkov, A.S.(1,2), Fetisov, A.V.(4) and Ananyev, M.V.(1,2)
Affiliations : (1)Institute of High-Temperature Electrochemistry UB RAS, Russia; (2)Ural Federal University, Russia; (3)Institute of Metal Physics UB RAS, Russia; (4)Institute of Metallurgy UB RAS, Russia.

Resume : The aim of the study is to determine the pathways of oxygen diffusion in cobaltite of lanthanum-strontium, the influence of the surface layer of materials on the kinetics of oxygen exchange. To achieve this, a set of unique methods and approaches was used, such as isotope exchange with gas-phase analysis to study kinetic parameters; X-ray photoelectron spectrometry to study the chemical composition of the near-surface region of dense ceramics (this information will allow discussing the preferred centers of oxygen adsorption on the surface of the material); scanning electron microscopy with energy dispersive analysis to assess the local chemical composition on the surface and study the crystal orientation of grains of polycrystals and single crystals. The combination of methods gives a complete picture of both the chemical composition of the surface and the stages of oxygen exchange. According to the results of the experiment, the stages of the oxygen exchange of the gas phase with oxides and the diffusion paths of oxygen that determine the velocity are determined. An analysis of the results obtained for a single crystal and a polycrystal made it possible to evaluate the effect of grain boundaries in the case of cobaltite lanthanum-strontium. The reporting study was funded by the Russian Federal Property Fund, project No. 20-33-70003

M.IV.3
11:15
Authors : Fiacre E. Rougieux
Affiliations : School of Photovoltaic and Renewable Energy Engineering, The University of New South Wales, Sydney, NSW2052, Australia

Resume : Shockley-Read-Hall statistics is but one statistic to model the recombination at a defect with two charge states, a single configuration, no excited states and no bound excitons. In reality, most defects contain more than two charge states and/or multiple configurations and/or multiple excited states. Thus, Shockley-Read-Hall is a very particular case of a more general recombination theory that describes the recombination function in all its richness (charge states, excited states, configurations and bound excitons). The problem with Shockley-Read-Hall statistics is that even if one can fit experimental value of the recombination at a certain temperature and dopant density, the result is not generalizable and will lead to an inaccurate prediction at another temperature or dopant density. The question then arises: How does one know what statistics to select in order to describe the recombination function of a defect in a 2D or bulk semiconductor? More precisely: what are the measurements required to ascertain how many charge states, excited states and configurations a defect contains? In this paper we will outline a new methodology for recombination model selection. This methodology is part of an upcoming paper and its rational is documented in our previous papers here https://doi.org/10.1016/j.solmat.2018.07.029 and here https://doi.org/10.1063/1.4906465. It allows for accurate and generalizable prediction of recombination at defects.

M.IV.4
11:30
Authors : A. Puaud (1), Y. A. Chen (2), S. H. Yang (2), C. Renaud (3), T. P. Nguyen (1)
Affiliations : (1) Institut des Matériaux Jean Rouxel, University of Nantes, CNRS 2, rue de la Houssinière, 44322 Nantes Cedex 3 - France (2) Institute of Lighting and Energy Photonics, National Chiao Tung University, Tainan City 71150, Taiwan R.O.C (3) Laplace, University of Toulouse, 118 Route de Narbonne 31062 Toulouse Cedex 9 - France

Resume : Recently, the use of the organic-inorganic hybrid perovskites as absorbers in solar cells has been demonstrated to provide high efficiency and stability for applications in photovoltaics. The improvement of the cell performance with a power conversion efficiency (PCE) reaching 21% [1] is thought to be linked to their optoelectronic properties of perovskites: strong optical absorption, high carrier mobility and diffusion length. However, from the defect point of view, the complex structure of the materials is prone to formation of defects, which enables charge carrier trapping, and therefore can impact on the long term stability and electrical property of the solar cells. In this work, we have investigated the role of the interface between the electron transport layer (ETL) and the perovskite absorber on the trap parameters determined by Deep Level Transient Spectroscopy technique. The structure of the studied solar cells is ITO/(ETL)/Perovskite/P3HT/Au. In order to examine the effects of the interface on the defect formation, we performed measurements on identical solar cells having ZnO or WO3 nanorod arrays for the ETL. Our results indicate that depending on the nature of the ETL used, specific and additional traps are formed, which affect the PCE of the solar cells. Comparing the two structures, low PCE and high trap density have been obtained in cells using WO3 as ETL. Understanding the structure-property relationships of perovskites may help to improve the design and thus, the performance of hybrid organic-inorganic solar cells. [1] Saliba, M., Matsui, T., Seo, J.Y., Domanski, K., Correa-Baena, J.P., Nazeeruddin, M.K., Zakeeruddin, S.M., Tress, W., Abate, A., Hagfeldt, A., Grätzel, M. Y. Energy and Environmental Science, 9 (2016), 1989–1997.

M.IV.5
11:45
Authors : R. I. Eglitis, J. Purans, A. I. Popov and Ran Jia
Affiliations : Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga LV1063, Latvia

Resume : The atomic displacement magnitudes of nearest neighbour atoms around the (001) surface F-center in ABO3 perovskites are considerably larger than the related displacement magnitudes of nearest neighbour atoms around the bulk F-center. In the ABO3 perovskites the electron charge is considerably better localized inside the bulk F-center than in the (001) surface F-center, where the oxygen vacancy charge is more delocalized over the nearest neighbour atoms than in the bulk F-center case. The (001) surface F-center formation energy in the ABO3 perovskites is smaller than the bulk F-center formation energy, which triggers the F-center segregation from the ABO3 perovskite bulk towards its (001) surface. In most cases the (001) surface F-center induced defect level in the ABO3 perovskites is located closer to the (001) surface conduction band bottom than the bulk F-center induced defect level to the bulk conduction band bottom [1-3]. In contrast to the ABO3 perovskite bulk and (001) surface F-centers, the CaF2, BaF2 and SrF2 bulk and surface F-center charge is very well localized inside the fluorine vacancy. The atomic relaxation magnitudes around both bulk and surface F-centers in CaF2, BaF2 and SrF2 crystals, as a rule, are considerably smaller than the relevant atomic displacement magnitudes around bulk and (001) surface F-centers in ABO3 perovskites [4,5]. References: 1. R.I. Eglitis and A.I. Popov, J. Nano-Electron. Phys. 11, 01001 (2019) 2. R.I. Eglitis and S. Piskunov, Comput. Condens. Matter 7, 1-6 (2016) 3. M. Sokolov, R.I. Eglitis et al., Int. J. Mod. Phys. B 31, 1750251 (2017) 4. H. Shi, R.I. Eglitis and G. Borstel, Phys. Rev. B 72, 045109 (2005) 5. H. Shi, R. Jia, R.I. Eglitis, Solid State Ionics 187, 1-7 (2011)

M.IV.6
12:00 Lunch    
 
Oxides - II : Igor Lubomirski
14:00
Authors : E.A. Kotomin, Yu. A. Mastrikov, R. Merkle, J. Maier
Affiliations : Max Planck Institute for Solid State Research, Stuttgart, Germany; Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, e.g. for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3 (or perovskite-related) materials are used, doped with Sr to increase oxygen vacancy concentration. The dominating surface terminations are (001) AO and BO2 (relative fractions depending on materials composition, conditions). In this talk, the results of large scale first principles (ab initio) calculations for the two polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 cathode materials are discussed[1]. Surface oxygen vacancy and oxygen adsorbate concentrations strongly depend on the average Mn oxidation state, and surface polarity has to be considered. Special attention is paid to the effects of Sr doping on different steps of the ORR. The surface oxygen vacancy concentration for (La,Sr)O is more than 5 orders of magnitude smaller compared to MnO2, which leads to drastically decreased estimated ORR rates. Similar results have recently also been obtained by first principles calculations for (La,Sr)CoO3. Thus, it is predicted [2] for both prototypical SOFC cathode materials that the BO2 termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases which slows down cathode kinetics. [1] Yu. Mastrikov, R. Merkle, E.A. Kotomin, M.M. Kuklja, J. Maier, J. Mater. Chem. A6, 11929 (2018) [2] E.A. Kotomin, Yu. Mastrikov, R. Merkle, J. Maier, Current Opinion in Electrochemistry, xxx (2020).

M.V.1
14:30
Authors : Sonam Maiti1, Chen Liu1, Thorsten Ohlerth2, Ulrich Simon2, and Silvia Karthäuser1
Affiliations : 1Peter GrünbergInstitut (PGI-7), ForschungszentrumJülich GmbH, Germany — 2Institute of Inorganic Chemistry (IAC), RWTH Aachen University, Germany

Resume : Hafnium oxide nanocrystals (NCs) can be considered as possible candidates for further miniaturization of future resistive random access memories.1, 2 The switching properties of NC assemblies remain under explored due to difficulties in fabricating close packed, long-range ordered NC films with monolayer thickness.3 Here, we demonstrate a novel method to prepare highly ordered assemblies of 6 nm HfO2 NCs, stabilized by oleic acid or trioctylphosphine oxide (TOPO) ligands, via evaporation based self-assembly. X-ray Photoelectron spectroscopy is applied to investigate the oxidation state of near surface HfOx under various conditions. Electrical transport measurements were performed on HfO2 NC devices with micrometer and nanometer sized gaps between the electrodes to determine the resistive switching character of NCs arrays. They enable the observation of cyclic voltammograms with redox reaction peaks, when using micrometer sized gaps and applying changing bias voltages and voltage step sizes. We discuss the electronic properties of these devices in the light of varying contributions of electronic vs ionic transport and highlight the effect on the device stability. We especially focus on the resistive switching behaviour of the NP assemblies which is dependent on the oxygen vacancy formation under the influence of the capping ligands.

M.V.2
14:45
Authors : J. Cardoso (1), N. Ben Sedrine (1), M. C. Sequeira (2), K. Lorenz (2,3), C. Wetzel (4), C. Grygiel (5), T. Monteiro (1), M. R. Correia (1)
Affiliations : (1) Departamento de Física e I3N, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal; (2) IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Estrada Nacional 10, P-2695-066 Bobadela LRS, Portugal; (3) Instituto de Engenharia de Sistemas de Computadores-Microsystems and Nanotechnology (INESC-MN), Rua Alves Redol, 1000-029 Lisboa, Portugal; (4) Department of Materials Science and Engineering & Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, United States of America; (5) CEA (CIMAP, GANIL), Boulevard Henri Becquerel – BP 5133, Caen 14070 Cedex 5, France

Resume : III-nitrides are wide-bandgap semiconductors mainly used in optoelectronics and high power electronics. Currently, blue InGaN/GaN light-emitters are well established with efficiencies up to ~80 %. However, efficiency is known to decrease with increasing emission wavelength due to polarization effects and Auger losses. The introduction of In compositional gradient in InGaN/GaN multi-quantum wells (MQWs) is expected to reduce these effects, and therefore improve the efficiency of these emitters. Swift-heavy ions (SHI) are high energy (tens of MeV) ions that lose their energy mainly by electronic excitation instead of elastic collisions when passing through the material. Thus, SHI irradiation is suggested to be a solution to achieve intermixing in MQWs with a reduced density of lattice defects typically generated by ion irradiation. This work aims to evaluate the role of SHI in InGaN/GaN MQWs. InGaN/GaN MQWs and reference GaN layers grown on sapphire and irradiated with 129Xe SHI (fluence of 2×1012 ions.cm-2) at different energies were studied by optical spectroscopy techniques, such as transmission, µ Raman, photoluminescence (PL) and PL excitation. It is found that Xe SHI irradiation generates crystal damage, evidenced by the activation of GaN phonon DOS and a redshift of the GaN near band edge. Also, the creation of an electronic state, related to InGaN and involved in the excitation of the MQWs green emission, is demonstrated independently on the SHI energy.

M.V.3
15:00
Authors : Anna Lavie 1, Sergey Khodorov 1, Maxim Varenik 1, Ellen Wachtel 1, David Ehre 1, Yishay Feldman 2, Anatoly Frenkel 3, and Igor Lubomirsky 1
Affiliations : 1 Dept. Materials and Interfaces, Weizmann Institute of Science, Rehovot, Israel 2 Dept. Chemical Research Support, Weizmann Institute of Science, Rehovot, Israel 3 Dept. Materials Engineering, Stony Brook, University, NY

Resume : When magnetic or electric ordering in the solid state is too weak to be retained upon removal of the external field, relaxation occurs without remanent magnetization (super-paramagnetism) or polarization (ferroelectric relaxors). Notably, a “ferroelastic relaxor”, i.e. a solid in which ferroelastic domains produce anomalously large elastic compliance in an otherwise stiff material, has, to date, not been reported. Here we report on the observation of elastic domains with relaxor behavior in Sm- or Gd-doped ceria at <5 mol% dopant concentration. The evidence is the following. Alternating electric field (5-30 kV/cm) with f > 50 mHz produces fully reversible electrostrictive contraction in the direction of the field, while for f <50 mHz, the material expands. DC bias, irrespective of direction, causes cubic lattice elongation by ≤ 90 ppm during a few hours. Following DC field removal, induced strain relaxes to its initial state during a few days at 25 °C or a few hours at 100 °C. The same sample can be cycled many times. This behavior, as well as data on the anelastic and electrostrictive response as a function of frequency, is consistent with the material being a “ferroelastic relaxor”. In situ XAS measurements at room temperature under external electric field suggest the existence of elastic nano-domains with a characteristic size of 3/2 unit cells (~0.8nm).

M.V.4
15:30
Authors : P. Dubček1, M. Karlušić1,*, R.A. Rymzhanov2,3, J.H. O’Connell4, L. Bröckers5, K. Tomić1, Z. Siketić1, S. Fazinić1, M. Jakšić1, N. Medvedev6,7, A.E. Volkov2,8,9, M. Schleberger5
Affiliations : 1Ruđer Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia; 2 Joint Institute for Nuclear Research, Joliot-Curie 6, 141980, Dubna, Moscow Region, Russia; 3 The Institute of Nuclear Physics, Ibragimov St. 1, 050032 Almaty, Kazakhstan; 4 Nelson Mandela University, University way, Summerstrand, 6001, Port Elizabeth, South Africa; 5 Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg, Germany; 6 Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21, Prague 8, Czech Republic; 7 Institute of Plasma Physics, Czech Academy of Sciences, Za Slovankou 3, 182 00 Prague 8, Czech Republic; 8 National Research Centre ‘Kurchatov Institute’, Kurchatov Sq. 1,123182 Moscow, Russia; 9 P. N. Lebedev, Physical Institute of the Russian Academy of Sciences, Leninskij pr. 53,119991 Moscow, Russia

Resume : In this work, we study response of the Al2O3 and MgO single crystals to electronic excitations following swift heavy ion impact. The used ion beam energy (23 MeV I) is below the ion track formation threshold, but grazing incidence irradiation results in formation of long surface tracks in both materials. We study these ion tracks using range of experimental techniques and by means of molecular dynamics simulations. In addition to possible recrystallization during cooling down of the highly excited matter, we have identified properties of molten material that can also play significant role in this process, and may lead to unusual ion track morphologies.

M.V.5
15:45
Authors : G. Suchaneck(1), N.A.Kalanda(2), Y.A.Artsiukh(2), N.A.Sobolev(3)
Affiliations : (1) TU Dresden, Solid State Electronics Laboratory, 01062 Dresden, Germany; (2) Scientific-Practical Materials Research Centre of NAS of Belarus, 220072 Minsk, Belarus; (3) Departamento de Física and I3N, Universidade de Aveiro, 3810-193 Aveiro, Portugal

Resume : Nanosized core-shell particles where the shell acts as a tunnel barrier are a promising concept of Sr2FeMoO6-d (SFMO) magnetic tunnel junction devices. In this work, we use the citrate-gel technique for the synthesis of nanosized SFMO powders. SEM images yield a mean particle diameter of about 75 nm. Single-phase SFMO powders were pressed into tablets under a pressure of 4 GPa at 530°C for 1 min. SrMoO4 intergrain tunneling barriers were formed at the surface of the SFMO nanograins by annealing in an Ar flow. After 5 h annealing, XRD reveals the appearance of a small amount of the SrMoO4 phase. The ongoing Mo oxidation was monitored also by XPS. Thereby, an increase of the fraction of Mo6+ ions was obtained from 68% in the as-fabricated sample up to 79% after 5 h annealing. A recovery of the oxidized samples by annealing at 900°C in a 5%H2/Ar flow returns the Mo6+ fraction to the as-fabricated state. In order to exclude any changes in the bulk of the nanograins, magnetization measurements were carried out in the temperature range 4.2-600 K in a magnetic field of B = 0.86 T. All samples were ferrimagnetic with a Curie temperature of about 424 K. The annealing did not show an appreciable change of the magnetic properties giving evidence of a lack of sufficient changes in the grain bulk. The resistivity behavior of composite material Sr2FeMoO6/SrMoO4 up to about 220 K was described by the fluctuation induced tunneling model with a barrier height of ~20 meV, a barrier width of 1.24 nm and a barrier area of 300 nm2. Near room temperature, when the thermal energy kT overcomes the energy barrier, the electrical conductivity changes to a Mott variable range hopping mechanism. This work was supported by the European Union project H2020 - MSCA-RISE-2017-778308- SPINMULTIFILM.

M.V.6
16:00 Coffee break    
 
Poster session - II : Anatoli Popov
16:30
Authors : Jong Hwan Park, Hye Jung Lee, Joon Young Cho, Soo Yeon Jeong, Ho Young Kim, Jung Hoon Kim, Seon Hee Seo, Hee Jin Jeong, Seung Yol Jeong, Geon-Woong Lee, Joong Tark Han
Affiliations : 1. Nano Hybrid Technology Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI) Changwon, 51543, Republic of Korea. Jong Hwan Park; Hye Jung Lee; Soo Yeon Jeong; Ho Young Kim; Jung Hoon Kim; Seon Hee Seo; Hee Jin Jeong; Seung Yol Jeong; Geon-Woong Lee; Joong Tark Han 2. Department of Electro-Functionality Material Engineering, University of Science and Technology (UST), Changwon, 51543, Republic of Korea Joon Young Cho; Joong Tark Han

Resume : Compared with traditional metal oxide lithium-ion battery cathodes, nanocarbon-based cathode materials have received much attention for potential application in lithium-ion batteries because of their superior power density and long-term cyclability. However, their lithium-ion storage capacity needs further improvement for practical applications, and the trade-off between capacity and conductivity when oxygen functional groups as lithium-ion storage sites are introduced to the nanocarbon materials needs to be addressed. Here, we report a sequential oxidation-reduction process for the synthesis of single-walled carbon nanotubes for lithium-ion battery cathodes with fast charging, long-term cyclability and high gravimetric capacity. A lithium-ion battery cathode based on highly exfoliated (dbundle<10 nm) and oxygen-functionalized single-walled carbon nanotubes is obtained via the modified Brodie’s method using fuming nitric acid and a mild oxidant (B-SWCNTs). Post treatment including horn sonication and hydrogen thermal reduction developed surface defects and removes the unnecessary C–O groups, resulting in an increase in Li-ion storage capacity. The B-SWCNTs exhibit a high reversible gravimetric capacity of 344 mAh g-1 at 0.1 A g-1 without noticeable capacity fading after 1,000 cycles. Furthermore, it delivers a high gravimetric energy density of 797 Wh kgelectrode-1 at a low gravimetric power density of 300 W kgelectrode-1 and retains its high gravimetric energy density of ~100 Wh kgelectrode-1 at a high gravimetric power of 105 W kgelectrode-1. These results suggest that the highly exfoliated, oxygen-functionalized single-walled carbon nanotubes can be applied to lithium-ion batteries designed for high-rate operations and long cycling.

M.P2.1
16:30
Authors : Okulich, E.V.*(1), Guseinov, D.V.(1), Korolev, D.S.(1), Belov, A.I.(1), Okulich, V.I.(2), Tetelbaum, D.I.(1) and Mikhaylov, A.N.(1)
Affiliations : (1)Lobachevsky University, Nizhny Novgorod, Russia (2)Nizhniy Novgorod branch of the Russian Presidential Academy of National Economy and Public Administration, Nizhniy Novgorod, Russia

Resume : An original approach has been presented to model the regularities and parameters of resistive switching based on the kinetic Monte Carlo (kMС) 3D simulation of stochastic migration of oxygen vacancies/ions in metal-oxide memristive devices promising for applications in emerging nonvolatile memory, in-memory and neuromorphic computing systems. The efficiency and flexibility of the approach is demonstrated by the examples of experimentally realized Au/oxide/TiN memristive device structures, in which yttria-stabilized zirconia (ZrO2(Y)) polycrystalline films and amorphous SiOx columnar films obtained by magnetron sputtering are used as the switching oxide material. The proposed approach combines the universal kMС framework for ion migration and relatively simple physics-based methods for taking into account additional factors related to the structure and morphology of specific oxide material, interface phenomena and energetics of electronic processes, and therefore does not require time-consuming calculations and is not critical to the computing power. A comparison with experimental data on electroforming and resistive switching obtained for the corresponding memristive device structures in our group is also presented. The work was supported by the Government of the Russian Federation (contract No. 074-02-2018-330(2)).

M.P2.2
16:30
Authors : Okulich, E.V.*(1), Okulich, V.I.(2) and Tetelbaum, D.I.(1)
Affiliations : (1)Lobachevsky University, Nizhny Novgorod, Russia (2)Nizhniy Novgorod branch of the Russian Presidential Academy of National Economy and Public Administration, Nizhniy Novgorod, Russia

Resume : The results of calculating the dose of silicon amorphization by light ions (He+, B+, N+, Si+ and P+) depending on the parameters of the ion implantation (ion energy (50 – 100 keV), ion current density (0.4 – 10 mA/cm2), irradiation temperature (100 – 500 K)) are presented. The dose of amorphization was the radiation dose at which the calculated total concentration of vacancies and divacancies created by ions reached a level equal to 10% of the atomic density of silicon. The generation of vacancies was calculated in the Gaussian approximation taking into account the intensity of their creation in the Kinchin-Pisa approximation depending on the type and energy of the ion. It is also possible to use data from the SRIM program. The kinetics of vacancies and divacancies was calculated in the framework of the diffusion-coagulation model, taking into account the diffusion of vacancies and their reaction with each other with the formation of divacancies. The calculation was carried out on a computer complex created by the authors. The results showed satisfactory agreement with the experimental data available in the literature. The results of the effect of a protective film of silicon dioxide on the dose of amorphization of a silicon substrate are also presented.

M.P2.3
16:30
Authors : Lassaad Mandhour, Farah Bouhadida, Ameni Daboussi
Affiliations : Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences de Tunis, Université Tunis El Manar, Campus Universitaire 1060 Tunis, Tunisia

Resume : Graphene is a single sheet of carbon atoms forming a honeycomb lattice (HCL). The T3 or dice lattice presents the same structure as HCL with an additional site at the center of each hexagon. The corresponding band structure is similar to that of HCL with an additional flat band crossing the Dirac points. By applying a compressive uniaxial deformation on the dice lattice, the Dirac cones move toward each other until they merge into a single point before a gap opens. This merging of Dirac points signals a topological transition from a semi-metallic phase with two Dirac cones to an insulating phase with a gap. We theoretically study the Klein tunneling effect across this transition. We focus on the effect of the deformation on the transmission across a potential step and on the conductivity. Particularly, for energy equal to half of the step height, we show a transition from a perfect transparency of the junction, known as super Klein tunneling effect [1], to an opposite effect, called anti-super Klein tunneling effect [2], where the step becomes opaque. References [1] D.F. Urban, D. Bercioux, M. Wimmer and W. Hausler, Phys. Rev. B 84, 115136 (2011). [2] Y. Betancur-Ocampo, F. Leyvraz, and T. Stegmann, Nano Lett. 19, (11), 7760-7769 (2019)

M.P2.4
16:30
Authors : E. Elsts (1), V. Grāveris (1), E. Vasil'chenko (1,2), A. Moskina (2), A. Lushchik (2), A. I. Popov (1,2)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Latvia (2) Institute of Physics, University of Tartu, W.Ostwald Str. 1, 50411 Tartu, Estonia e-mail: eelsts@cfi.lu.lv

Resume : Y3Al5O12, single crystals are known for their interesting properties such as high radiation-resistance, high melting point and high thermal conductivity. Consequently, they are candidates to several technological applications such as fusion energy devices and nuclear applications. Irradiation of single crystal Y3Al5O12 in the reactor (i.e. fast and thermal neutrons and gamma radiation) produces many color centers (such as F-type center, interstitials [1-5] and many others) in the material. Similar defects are also formed by heavy ion irradiation or by fast electrons, while only electronic processes are important in the case of UV, X-ray and low energetic electron irradiation.. In this presentation we report the results of the thermostimulated luminescence measurements, performed between 300 and 720°K of the stored energy in Y3Al5O12 single crystals, irradiated by fast neutrons with fluences of 2.1 x 10\17 or 2.18 x 10\19 n/cm2, or also by 1.8 MeV electrons, or thermochemically reduced. A clear pronounced dose effect was found and analyzed. In particular, four TSL peaks were observed in Y3Al5O12 samples subjected 2.18 x 1019 n/cm2, while in sample subjected 2.16 x 10\17 n/cm2, only three TSL peaks were detected. A comprehensive kinetic analysis of the glow peaks in Y3Al5O12 is performed. As usual, each TSL peak is characterized by the appropriate activation energies, which both crystals are 0.8 – 1.3 eV. The obtained values are compared with the appropriate activation energies for F-type center annealing in neutron- and heavy-ion irradiated Y3Al5O12 as well as also with similar TSL data for Al2O3 and Y3Al5O12.

M.P2.5
16:30
Authors : A.I.Popov (1), E. Elsts (1), V. P. Savchyn (2), A. Dauletbekova (3), K. Kumarbekov (3), A. Akilbekov (3)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, LV-1063, Riga, Latvia (2) Ivan Franko National University of Lviv, 79005, Lviv, Ukraine, (3) L.N.Gumilyov Eurasian University, Astana, Kazakhstan

Resume : In current work, cathodoluminescence properties of the acceptor-doped BaZrO3, namely Ba(Zr0.94Y0.06)O3-δ , have been studied between 78-300 K and compared at the same condition (10 keV electron excitation) with two other materials: well-studied perovskite SrTiO3 (Eg = 3.3 eV) and pure and indium and thallium - doped potassium bromide KBr. In last case, the F color center efficiency was also studied as function of electron dose and impurity doping concentration.

M.P2.6
16:30
Authors : I. KARBOVNYK, H. KLYM, A.I. POPOV
Affiliations : Ivan Franko National University of Lviv, Lviv, Ukraine; Lviv Polytechnic National University, Lviv, Ukraine; Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : It has been demonstrated that composites reinforced with Boron, Nitrogen or Carbon elements in the form nanostructures dispersed in a matrix can provide radiation shielding for different range of energies and without the generation of harmful secondary particles. On the other hand, polymers reinforced with carbon nanotubes exhibit electrical response, strongly dependent on the absorbed dosage of radiation. We are proposing to study radiation-shielding nanocomposites that will not have a stand-out performance as barrier materials but will incorporate an inbuilt sensor that can be used for protecting the inside from gamma harsh radiation. The idea is to implement a design that comprises electrical sensing layer, shielding layer made of epoxy/boron nanoparticles composite and, ultimately, a critical irradiation level indicator. This indicator is essentially carbon nanotubes doped epoxy resin plate that exhibits a percolation effect. The un-irradiated plate can be conductive or not, depending on the CNT doping level. If the level is above the threshold, the current is flowing across the plate, but that the conductive path can be destroyed by high enough dosage of radiation. Thus, one has a simple circuit breaker that will immediately signal about critical exposure, in case the protection layer can no longer stop the incoming rays. Experimental and theoretical studies of such structures will be discussed.

M.P2.7
16:30
Authors : Byeong Geun Jeong1, Chanwoo Lee1, Dae Young Park1, Wooseon Choi1, Young-Min Kim1, Mun Seok Jeong1*
Affiliations : 1 Department of Energy Science, Sungkyunkwan University, Suwon, 16419, Republic of Korea

Resume : Two-dimensional transition metal dichalcogenides (TMDs) are known to have remarkable optical and electrical properties which makes them be promising materials for optoelectronic and nanoelectronic devices. The performance of TMDs is expected to be easily affected by the defect density. However, defect-related Raman studies of TMDs are rarely done. In the case of tungsten disulfide (WS2), recently, a study of the defect-related Raman scattering like D mode of graphene has been reported. Here, we controlled the density of vacancies in monolayer WS2 and identified the relationship between the amount of vacancy and Raman mode of WS2. The quantifying of the vacancy through D mode of WS2 can be utilized to characterize the quality of monolayer WS2

M.P2.8
16:30
Authors : Ch. Khebir 1, F. Chaffar Akkari 1, N. Martin 3, M. Kanzari 1,2
Affiliations : 1- Université de Tunis El Manar, Ecole Nationale d’Ingénieurs de Tunis, Laboratoire de Photovoltaïque et Matériaux Semi-conducteurs, 1002, Tunis, Tunisie 2- Université de Tunis, Institut Préparatoire aux Etudes d'Ingénieurs de Tunis-IPEIT, 2, Rue Jawaher Lel Nehru, 1089 Montfleury, Tunisie. 3- Institut FEMTO-ST, UMR 6174 CNRS, Univ. Bourgogne Franche-Comté, 15B Avenue des Montboucons, 25030 Besançon Cedex, France

Resume : Semiconductor metal sulphide based on earth abundant and non-toxic elements have been the subject of numerous studies because of their potential application, particularly in the photovoltaic and optoelectronic fields. Sb2S3 thin films have been deposited at room temperature by thermal evaporation method using Glancing Angle Deposition (GLAD) technique at different incident angles α set as 00°, 20°, 40°, 60°, 75° and 85°. In our work, we studied the structural, morphological and optical properties of these obtained films and discuss the effect of the defect induced in the density of films using different characterization techniques such as X-Ray diffraction, SEM and UV-Vis-NIR spectroscopy. The results have showed that the morphology and anisotropy of the films strongly depended on the deposition angle. Furthermore, SEM micrographs revealed a direct dependence of the morphological features such defects due to the strong shadowing effect produced by the Glancing Angle Deposition (GLAD) technique. These anisotropic effects and their relation to the morphology of samples are discussed.

M.P2.9
16:30
Authors : Ch.Khebir, F.Chaffar.Akari, M. Kanzari
Affiliations : Université de Tunis El Manar, Ecole Nationale d’Ingénieurs de Tunis, Laboratoire de Photovoltaïque et Matériaux Semi-conducteurs, 1002, Tunis, Tunisie

Resume : Silver nanoparticles is considered as transparent binary oxide. They are applied in different fields of nanoscience and technology. Glancing Angle Deposition (GLAD) method was used to prepare silver oxide thin films for different angles α set as 00°, 20°, 40°, 60°, 75° and 85°. In this study, AgxO thin films were deposited on glass substrates then they were annealed at 300°C for 3 hours in air atmosphere and another annealing in oxygen rich atmosphere at 400°C for 5 hours .The microstructure was measured by using scanning electron microscope (SEM) where different angle deposition effectively influences the surface morphology of the films and the porosity increases with the increase of angles. In addition, the transmittance was measured using a spectrophotometer over the wavelength range of 300–1800 nm where we have low transmittance at 00° and high transmittance at 85°. We were evaluated the crystal structure of silver oxide by X-ray diffraction that show a metallic behavior for 00° and 20°C and the other angles given silver oxide for the samples annealed at 300°C for 3 hours in air atmosphere. For annealing in oxygen rich atmosphere at 400°C for 5 hours, we obtained amorphous phase at 75° and 85°. The band gaps of AgxO thin films are around 3.52 eV and 3.66 eV and all the samples exhibited a direct optical transition. The results have showed that AgxO had a high absorption coefficient (α > 104 cm-1). Thus, we explored also the relationship between the two angles α, angle of deposition, and β, angle of the columns.

M.P2.10
16:30
Authors : V.D.Bundyukova, D.V.Yakimchuk, S.E.Demyanov, V.V. Prigodich, A.V. Petrov
Affiliations : Scientific-Practical Materials Research Centre of the NAS of Belarus, 220072 Minsk, Belarus

Resume : Silicon is universal platform for immobilization of sensing layers for various applications. The possibility of modifying silicon with various metals allows it to be used as the basis for sensor devices. Numerous works describe the method of electrodeposition of noble metals on the silicon surface to form a microrod array. However, these ones have various limitations, including the size of the formed nanoparticles and morphology, the unevenness of the coating thickness, etc. In this work, a galvanic deposition method was used to obtained gold nanotracks on a silicon surface of n- and p-types from a salt of AuCl3 • (H2O) in aqueous solution. The concentration of gold ions in the initial solution ranged from 0.00125 to 0.01 M with the subsequent addition of 5 M HF acid in a 1:1 ratio. The morphological properties of the resulting structures depending on the gold solution temperature, concentration and time of deposition were studied as well as their structural properties. The obtained gold nanotracks demonstrated the potential use for Raman signal amplification on a test analyte Methylene blue (C16H18ClN3S) with a concentration of 10-6 M. Thus, there is a possibility of using gold nanotracks as SERS-active surfaces for sensors. The authors acknowledge the support of the work in frames of H2020 - MSCA - RISE2017 - 778308 - SPINMULTIFILM Project, the Scientific-Technical Program “Technology-SG” [Project No. 3.1.5.1].

M.P2.11
16:30
Authors : V.V.Prigodich, V.D.Bundyukova, D.V.Yakimchuk
Affiliations : Scientific-Practical Materials Research Centre of the NAS of Belarus, 220072 Minsk, Belarus

Resume : Recently, ion-track porous templates based on silicon and silicon oxide have been used to obtain new functional materials SiO2/Si. For example, noble metal nanostructures were grown in SiO2 pores on a silicon substrate, which were used to enhance the Raman signal to register low concentrations of molecular substances. In the present work, a similar technology was used to obtain nickel structures in the pores of this template. Such studies have already been carried out, but they were not focused on studying the surface morphology of magnetic structures and identifying the prospects for their use. By changing the parameters of electrochemical deposition, nickel structures with fractal morphology were obtained in the pores of the SiO2/Si template. Peculiarities of the preparation of SiO2(Ni)/Si heterostructures are revealed, and the dependences of the structural and magnetic parameters of such systems on the electrochemical deposition of metal into the pores of the SiO2/Si template are determined. Such nickel structures with developed fractal morphology can serve as a solution to the problem of wastewater treatment from magnetic impurities. In addition, solid-state heterostructures SiO2(Ni)/Si where nickel is strongly fixed in the pores of a dielectric SiO2 can potentially act as reusable catalysts for chemical reactions. The authors acknowledge the support of the work in frames of H2020 - MSCA - RISE2017 - 778308 - SPINMULTIFILM Project, the Scientific-Technical Program “Technology-SG” [Project No. 3.1.5.1].

M.P2.12
16:30
Authors : Rituparna Chatterjee*(1), Gopes Chandra Das (1), Kalyan Kumar Chattopadhyay (1), (2)
Affiliations : (1) School of Materials Science and Nanotechnology, Jadavpur University, Kolkata-700032, India; (2) Thin film and Nanoscience Lab., Department of Physics, Jadavpur University, Kolkata-700032, India

Resume : Recently, transition metal doped nanophosphors have attracted great attention in the field of luminescent materials for advanced solid-state lighting and high-resolution display applications. However, further improving their fluorescence properties especially for nanomaterials still remain a challenge for easy commercialization of these devices. In the present work, highly efficient blue emitting Mn2+ doped BaAl2O4 nanophosphors were successfully synthesized by simple hydrothermal technique. The nanophosphors were then characterized by using the X-ray powder diffraction (XRD), Rietveld refinement of XRD, Field Emission Scanning Electronic Microscopy (FESEM), and Photoluminescence spectroscopy (PL). The as prepared nanophosphors have an average crystallite size of 40-50 nm. The nanophosphors display intense blue emission having two peaks with maxima at around 415 nm and 440 nm under 365 nm near UV excitation which enhances with increasing Mn2+ doping concentration. Color purity of the samples are also enhanced due to the increased doping concentration of the transition metal activator in the BaAl2O4 matrix. Obtained results prove that this nanophosphor is suitable to compete in the rapidly growing field of solid-state lighting and field emission display devices

M.P2.13
16:30
Authors : Myeung-jin Lee(1,2), Bora Ye(1), Bora Jeong(1), Seung-yeop Chun(1,2), Teawook Kim(1), Do-Hyun Kim(3), Heesoo Lee(2), Hong-Dae Kim(*,1)
Affiliations : (1) Green Materials and Processes Group, Korea Institute of Industrial Technology, Ulsan 44413, Republic of Korea (2) Department of Materials Science & Engineering, Pusan National University, Busan 46241, Republic of Korea (3) School of Electrical Engineering, Korea University, Seoul 02473, Republic of Korea

Resume : The surface-modified materials give the improved dispersion of nanoparticles, and the defect such as etched site is one of the typical factor. The etched hexagonal boron nitride (h-BN) was gained by using cobalt precursor, and the defect caused by catalytic etching is located in N-vacancy. In selective catalytic reduction (SCR) technology, aggregation of the catalyst generally degrades the performance of converting nitrogen oxides (NOX) into harmless gases. To avoid such performance degradation and to achieve a noticeable improvement in SCR performance, even dispersion of the catalyst on the support is required. We synthesized MnOx-CeOx on etched h-BN and studied the dispersion behavior caused by defect in the support. To enhance the effect by surface modification, the etched h-BN flakes were exfoliated by ultra-sonication treatment and were further modified by controlling the surface zeta-potential. Consequently, the specific surface area gradually increased from 41.89 to 67.29 m2/g as the support was modified step by step. The catalytic performance for NOX removal shows 99.8% at a relatively low temperature, ranging between 175 and 225 °C, when the defective h-BN supported catalyst.

M.P2.14
16:30
Authors : Yonghee Lee Hi-Hyang Sheen Young-Woon Kim
Affiliations : Seoul National University

Resume : ZnO is one of the strong candidates for the sensors and detectors for the UV emission. Luminescence characteristics of nano-wire and thin-film ZnO was investigated using cathodoluminescence in transmission electron microscopy (TEM-CL). Ultraviolet (UV) emission revealed reduction with time under electron beam, while the visible light did not show degradation of the luminescence intensity. UV luminescence decreased exponentially leaving 30% of intensity after 200 seconds exposure of 200keV electrons, with 12 pA/cm2 current density. The luminescnece intensity was partially recovered when the electron beam was temporarily off. Half-life of the luminescence was measured by turning electron beams ON and OFF for a fixed duration. For the first and second cycles of the electron beam showers, half-life time was measured as 26 seconds. Luminescence degradation from near-band-edge emission (3.29 eV), donor-acceptor-pair transition(3.17 eV), and emission from defects (~2.33 eV) were compared. In-situ luminescence of electrically biased ZnO thin film was characterized using TEM-CL, where localized luminescence was observed.

M.P2.15
16:30
Authors : A.N. Barbosa1, N.S. Figueroa1, M. Giarola2, F.L. Freire Jr1, G. Mariotto3
Affiliations : 1 Department of Physics, Pontifícia Universidade Catolica do Rio de Janeiro, 22451-900, Rio de Janeiro, Brazil 2 Centro Piattaforme Tecnologiche (CPT), University of Verona, 37134, Verona, Italy 3 Department of Computer Science, University of Verona, 37134, Verona, Italy

Resume : One of the main challenges in developing and employing novel 2D materials in the industry is properly probing and efficiently differentiating different few-layered structures. Out of many techniques that may be used to characterize such layered nanomaterials, Raman spectroscopy continues to be one the most reliable in characterizing several of their properties, such as strain, density of defects and number of layers. With this concern, in this work, we show that through the proper use of nearly-resonant Raman spectroscopy, one may unequivocally identify and differentiate layered pristine or doped WS2 structures by probing the emersion of A1g band splitting and essentially count the number of layers using the A1g – A1g* separation value and the related intensity ratio. Also, in this work, we have studied the dependence of this split on the excitation energy and compared its occurrence with ultra-low-wavenumber Raman scattering, Photoluminescence, and Atomic Force Microscopy.

M.P2.16
16:30
Authors : L.L. Rusevich (1), G. Zvejnieks (1), E.А. Kotomin (1), M. Maček Krzmanc (2)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Riga; (2) Faculty of Chemistry, University of Ljubljana, Slovenia

Resume : The efficient solar-driven energy production continues to attract great interest in the last years. Sunlight-driven water splitting is one of the most promising pollution-free strategies for production of hydrogen. Photocatalytic water splitting consists of water decomposition into hydrogen and oxygen by a reaction with photo-generated charge carriers. Band engineering is one of the ways for development of the optimal photocatalytic material with both strong visible light absorption and high charge mobility. Band gap of efficient photocatalyst must be above 1.23 eV, to achieve water splitting, but less than 2.7 eV, to use efficiently a visible light. Moreover, the special conditions exist also for energy positions for boundaries of valence and conduction bands. In this study, we used ab initio (first-principles) calculations, to investigate the structural and electronic properties of SrTiO3 (STO) perovskite photocatalyst (band gap 3.25 eV) and to modify its electronic band structure in desire direction by means of defects and impurities. Unrestricted DFT (open-shell) calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals (LCAO) approximation with using B1WC advanced hybrid functional. We considered first the bulk STO crystal and its (001) slabs, and then employed a supercell model to simulate point defects (oxygen vacancies and nitrogen substitutional atoms). Our computations demonstrate that creation of such defects indeed makes STO photocatalyst more efficient for sunlight-driven water splitting. The calculated bandgap values of stoichiometric STO and reduced SrTiO(3-c) were compared with the optical bandgaps, determined experimentally by means of diffuse reflectance spectroscopy and Kubelka−Munk method.

M.P2.17
16:30
Authors : T. S. Lopes,1,2,3,4, J. De Wildm,2,3,4 , J. M. V. Cunha,1,5,6, J. Borme,1 ,M.Alberto,1,7, A.Oliveira,1, J.P.Teixeira,1, K.Oliveira,1,A.Violas,1,J. R. S. Barbosa,1, C. Rocha,1, J. P. Leitao,5,6 ,G. Brammertz,2,3,4 ,P. A. Fernandes,1,6,8, B.Vermang,2,3,4, P. M. P. Salomé,1,5,
Affiliations : 1-INL – International Iberian Nanotechnology Laboratory, Avenida Mestre José Veiga, 4715-330 Braga, Portugal; 2-Institute for Material Research (IMO), Hasselt University (partner in Solliance), Agoralaangebouw H, Diepenbeek, 3590, Belgium; 3-Imec division IMOMEC (partner in Solliance), Wetenschapspark 1, 3590 Diepenbeek, Belgium; 4-EnergyVille 2, Thor Park 8320, 3600 Genk, Belgium; 5-Departamento de Física, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal; 6-i3N, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal; 7- CFisUC,Departamento de Física, Universidade de Coimbra, 3004-516 Coimbra, Portugal; 8CIETI, Departamento de Física, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Porto 4200-072, Portugal;

Resume : Currently, the Cu(In,Ga)Se2 (CIGS) solar cells researchers are focusing their attention on reducing the absorber thickness from 2µm to the ultrathin range (500 nm). However, ultrathin CIGS devices have their electrical performance limited by electronic losses, namely rear surface recombination. In order to tackle such losses, one strategy is the use of a dielectric layer to passivate the rear surface. Nonetheless, there are a few reports where ultrathin ,passivated, devices performance lowers when compared with a reference non-passivated devices. In this work, to better understand the passivation effect on ultrathin CIGS devices, a nanopoint contact structure based on an Al2O3 dielectric layer was employed together with post deposition treatment (PDT) by potassium fluoride (KF). E-beam nanolithography was used to pattern the Al2O3 layer. J-V measurements show that an increase in the open-circuit voltage of 126 mV, over the reference device, is only present in devices that incorporate both Al2O3 and KF. When passivation is present without PDT then, VOC values achieve 394 mV, being considerably lower than reference devices (474 mV). These results may indicate that rear passivation is only effective when rear surface recombination is not the major electronic loss mechanism. Time-Resolved Photoluminescence (TRPL), Photoluminescence (PL), and C-V measurements together with admittance measurements to determine the AC equivalent circuit, are present to support this interpretation.

M.P2.18
16:30
Authors : A. Akylbekova1, A. Useinov1, Z. Baymukhanov1, A. Kozlovskiy1,2, Sh. Giniyatova1, A. Popov3, A. Dauletbekova1
Affiliations : 1L.N. Gumilyov Eurasian National University, Nur-Sultan, Kazakhstan 2Institute of Nuclear Physics, Nur-Sultan, Kazakhstam 3Institute of Solid State Physics University of Latvia, Riga, Latvia

Resume : ZnSe nanocrystallites were obtained by chemical deposition in the track temple a-SiO2/Si-n. Solution with Na2SeSO3) as a source of Se ions and ZnCl2 was used for ZnSe deposition. The deposition was carried out at one temperature (750C) for 40, 60 and 90 min. XRD analysis showed formation of ZnSe nanocrystals with sphalerite structure, spatial group F-43m (216). The spectra of photoluminescence and current-voltage characteristics of samples were measured. Computer simulation of ideal and defective ZnSe nanocrystallites was performed.

M.P2.19
16:30
Authors : B.E. Umirzakov, D.A. Tashmukhamedova, M.B. Yusupjanova, A.N. Urokov, G.Kh. Allayarova
Affiliations : Tashkent state technical university

Resume : The aim of this study is to examine the effect of the formation of surface nickel-silicide films on the profiles of depth distribution of impurity boron atoms in silicon and on the bulk resistivity of Si. Single-crystal p-type Si(111) wafers (KDB-10) with a thickness of ~0.5 μm were used. A NiSi2/Si( 111) film with thickness θ= 50–150 Å was formed by implanting Ni+ ions into Si with annealing, and films with thickness θ= 100–1000 Å were fabricated by solid-phase deposition of Ni atoms with subsequent heating. In vacuum of at least 10–7 Pa. The elemental and chemical composition of the surface was determined by Auger electron spectroscopy (AES), and the depth distribution profiles of impurity atoms were determined by AES in combination with layer-by-layer etching with Ar+ ions with E0= 2 keV incident at an angle of 5°–10° to the surface. All these experiments were performed at room temperature. The obtained experimental data demonstrate that the formation of a silicide film on the surface of Si results in migration of atoms of the intrinsic p-type impurity towards the silicide. The room-temperature bulk resistivity of silicon increases by a factor of 3–4 in the process. This increase in is observed if the depleted layer has a thickness of ~800–1000 Å.

M.P2.20
16:30
Authors : R. Balakhayeva1, А. Akilbekov1, F. Komarov2, Z. Baimukhanov1, of Sh. Giniyatova1, А. Kozlovskii3, А.I. Popov,4 А. Dauetbekova1
Affiliations : 1L. N. Gumilyov Eurasian National University, Astana, Kazakhstan 2Belarus State University, Minsk, Belarus 3Institute of Nuclear Physics, Astana, Kazakhstan 4Institute of Solid State Physics University of Latvia, Riga, Latvia

Resume : CdTe nanocrystals were chemically deposited into to a-SiO2/Si -n track template. Chemical deposition of CdTe was carried out using a sulfate solution (1M CdSO4 + 1mM TeO2) at room temperature during 1 hour. X-ray diffraction analysis showed the formation of CdTe nanocrystals with a hexagonal crystal structure (wurtzite). Photoluminescence (PL) was excited by a HeCd laser (λ = 325 nm). The emission bands with maxima 2.25 and 3.3 eV were observed.

M.P2.21
16:30
Authors : Vervald, A.M.(1), Burikov, S.A.*(1), Scherbakov, A.M.(2), Ekimov, E.A.(3), Vlasov, I.I.(4) & Dolenko, T.A.(1).
Affiliations : (1)Physical Department, M.V.Lomonosov Moscow State University, Russia; (2)N.N.Blokhin Russian Cancer Research Centre, Russia; (3)Institute for High Pressure Physics, Russian Academy of Sciences, Russia; (4)A.M.Prokhorov General Physics Institute, Russian Academy of Sciences, Russia; * lead presenter

Resume : Nanodiamonds are one of the most biocompatible nanoparticles, what opens up wide opportunities for their use in biomedicine. Doping of the nanodiamond cores with impurity atoms can provide them with new properties. This paper presents the results of a study of the recently discovered property of boron-doped nanodiamonds to heat their surroundings under the influence of laser excitation. For the nanodiamonds with the size of 7-11 nm, it was shown on water and hen egg white protein that these biocompatible nanoparticles allow the implementation of both local hyperthermia and thermal ablation modes. Test of the antiproliferative activity and successful approbation of the hyperthermic ability of boron-doped nanodiamonds were carried out in relation to human breast cancer MCF-7 cells with the employment of the MTT method. This study has been performed at the expense of the grant of Russian Science Foundation project No 17-12-01481.

M.P2.22
16:30
Authors : A.Seitbayev1,2, V.Skuratov2,3,4, Yu.Teterev2, A.Krylov2, M.Koloberdin5, M. Zdorovets1,3,6, M. Baizhumanov1, A. Dauletbekova1, A. Akilbekov1
Affiliations : 1)L.N. Gumilyov Eurasian National University, Nur-Sultan (Astana), Kazakhstan 2)Flerov Laboratory of Nuclear Reactions, Joint Institute for Nuclear Research, Dubna, Russia 3)National Research Nuclear University MEPhI, Moscow, Russia 4)Dubna State University, Dubna, Moscow Region, Russia 5)Astana Branch of Institute of Nuclear Physics, Nur-Sultan (Astana), Kazakhstan 6)Ural Federal University, Yekaterinburg, Russia

Resume : The ionoluminescence (IL) technique is recognized as one of the most efficient tool for real-time characterization of irradiating insulating materials. The luminescence decay measured with picosecond resolution in LiF crystal during high energy V and Kr ion s irradiation. It may provide very important information about energy dissipation processes and early stages of radiation damage formation in LiF.

M.P2.23
16:30
Authors : Artem V. Kuklin, Hans Ågren
Affiliations : Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, Sweden

Resume : A number of 2D noble metal and transition metal dichalcogenides have been characterized with respect to their optoelectronic properties during the last decade. However, recently, a new representative of this family, PdSe2, has been synthesized with intriguing pentagonal morphology. Two methods were utilized: exfoliation from its bulk crystal and molecular beam epitaxy deposition on the graphene surface [1,2]. Surprisingly, but the experimental band gaps demonstrated a good correlation with theoretical results calculated at the PBE level. Here, using combined density functional and accurate many-body perturbation approaches at the GW-BSE level, we demonstrate that such good agreements were accidental and electronic properties could likely be influenced by the presence of defects in the mechanically exfoliated monolayer and by proximity induced effects caused by the graphene support, thereby resolving inconsistencies between experiment and earlier theory. The predicted fundamental band gaps of single- and bilayer PdSe2 are 2.55 and 1.89 eV with the main contributions from Se 4pz and Pd 4dz2 orbitals to valence band maximum and Pd in-plane orbitals to conduction band minimum. The optical properties calculated including electron-hole interactions reveal the band gap of monolayer PdSe2 significantly decreases due to a large excitonic binding energy of 0.65 eV comparable to that of MoSe2. The calculated absorption spectra of both mono- and bilayer PdSe2 cover a wide region of solar flux demonstrating promising application in solar cells and detectors. The absorption spectra cover a wide region of the solar flux, indicating promising applications for solar cells and detectors.

M.P2.24
16:30
Authors : Inta Isakovica, Alexei Gopejenko, Sergei Piskunov
Affiliations : Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., Riga LV-1063, Latvia

Resume : Engineering the electronic energy band structure of hybrid nanostructured semiconductor materials through judicious control of their atomic composition is a promising route to increase visible light photoresponse, which is necessary prerequisite for many photocatalytic processes, e.g. photocatalytic water splitting to H2 and O2. In this study we have carried out the first principle calculations to simulate the electronic structure of hybrid ZnS/WS2 nanotubes containing intrinsic sulphur vacancies. Ab initio modelling reported here have been performed within the formalism of hybrid Density Functional Theory and Hartree-Fock method using HSE06 exchange-correlation functional, which is properly adapted and verified relatively to properties of ZnS and WS2 bulk and nanosheets. Pristine ZnS/WS2 nanotubes has been predicted to be attractive for photocatalytic water splitting under influence of solar light. The defect induced levels at the band gap of ZnS/WS2 nanotube containing sulphur vacancy are properly aligned relative to the oxidation and reduction potentials necessary for water splitting under visible light irradiation. The edges of band gap of defective ZnS/WS2 nanotube correspond to the range of visible spectrum. Funding from Latvian Council of Science fundamental and applied research project Nr. LZP-2018/2-0083 is greatly acknowledged.

M.P2.25
16:30
Authors : M.I. Rusu*(1), Y. Addab(2), C. Martin(2), C. Pardanaud(2), D. Savastru(1), V. Savu(1), C.R. Stefan(1) & C. E.A. Grigorescu(1)
Affiliations : 1National Institute of R&D for Optoelectronics INOE 2000, 409 Atomistilor, Magurele, PO Box MG-5, 77125, Ilfov, Romania 2Aix-Marseille Université, CNRS, PIIM UMR 7345, 13397, Marseille, France * lead presenter: M.I. Rusu, madalin@inoe.ro

Resume : Thin films of WO3 were grown by thermal oxidation of different tungsten substrates at 400 °C, under 5 and 590 Torr oxygen pressure. Two of the WO3 films were exposed to helium plasma. Ellipsometric measurements and modelling on obtained samples were performed in order to determine the thicknesses of the films, consolidating the thicknesses (between 20 and 270 nm) estimated previously by FIB cross-section method. Also, the specular reflectance of the WO3 thin films in the 190-2100 nm range has been obtained by spectroscopic ellipsometry, showing a decreasing with WO3 layer thickness, especially at low wavelengths. As a result of the bombardment, we can observe an increase of the modifications/disturbances of the crystalline structure that will be discussed by using the models obtained by the spectroscopic ellipsometry technique.

M.P2.26
16:30
Authors : Sunil Kumar, Bob Vermeulen, Thomas Ratz, & Ngoc D Nguyen
Affiliations : Department of Physics, CESAM/SPIN, University of Liège, Belgium

Resume : Transparent conducting materials (TCM) play a pivotal role in many modern devices. However, the most used TCM (ITO, Indium Tin Oxide) suffers from two major drawbacks: brittleness and indium scarcity. Among emerging TCMs used as transparent electrodes, silver nanowire (AgNW) networks appear as a promising alternative to ITO, with typical sheet resistance of 10 Ω/sq and optical transparency of 90%, combined with good mechanical flexibility. The fabrication of these electrodes often involves low-temperature processing steps and scalable methods, thus making them ideal for low-cost transparent electrodes in flexible electronic devices. The reduced sheet resistance of AgNW networks, however is usually obtained by thermal annealing of the material up to 300 ◦C in air. Although this treatment drastically reduces junction resistances, this high temperature is not ideal for temperature-sensitive process steps in manufacturing. Moreover, reduced thermal budgets are desired in some applications. In this work, we present an alternative approach by sintering the as-deposited AgNW networks with plasma exposure. The high energy ions from an Ar plasma interacts with the AgNW and locally sinter the AgNW together, forming a conducting path across large distances over the network. The aim of such an approach is to reach similar electrical and optical performance characteristics as in thermally-treated materials but with a significantly lower thermal budget. Plasma exposure also offers a better surface homogeneity compared to thermal annealing, which is affected by the mismatch of thermal conduction between the glass substrate and the metallic nanowires, and reduces the impact on the integrity of flexible polymer substrates. In this work, we report on a study of the effect of the plasma power and the exposure time on the morphological, electrical and optical properties of AgNW networks and we demonstrate that a fine tuning of these parameters is needed to obtain transparent electrodes with competitive characteristics

M.P2.27
16:30
Authors : M. Peres [a,b,c], N. Ben Sedrine [e], B.M.S. Teixeira [e], L.C. Alves [a], E. Alves [a,b], Zhitai Jia [d], Wenxiang Mu [d], N. A. Sobolev [e], M. R.Correia [e], T. Monteiro [e], K. Lorenz [a,b,c]
Affiliations : [a] Instituto Superior Técnico (IST), Campus Tecnológico e Nuclear, Estrada Nacional 10, P-2695-066 Bobadela LRS, Portugal; [b] IPFN, IST, Portugal; [c] INESC-MN, Lisbon, Portugal; [d] State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China; [e] Physics Department and i3N, University of Aveiro, 3810-193 Portugal.

Resume : β-Ga2O3, is a transparent semiconductor with a wide band gap of ~4.9 eV and a high breakdown voltage of about 8 MV/cm, recognized as a promising material for different electro-optical applications [1]. In this work, the effect of proton irradiation on the Cr3+ luminescence in β-Ga2O3 crystals doped only with Cr and samples co-doped with Cr and Mg was studied. In co-doped samples, the photoluminescence (PL) spectra at room temperature (RT) are dominated by strong narrow lines overlapped on a broad band assigned to the Cr3+ intraionic emission, namely to the 2E→4A2 and 4T2→4A2 transitions, respectively. In these samples, the Cr3+ luminescence is quenched with increasing proton irradiation fluence. On the other hand, the PL spectra of the single doped samples do not present any Cr3+ related emission lines at RT. Interestingly, in these samples the intraionic Cr3+ emission could be activated by the proton irradiation and increases with the fluence. In order to understand this distinct behavior, a study was performed using different complementary characterization techniques, namely, XRD, PL, Raman, PIXE and EPR. The results are discussed considering the influence of the Mg and the defects induced by proton irradiation on the Fermi level position, the crystal field around Cr ions and the mechanisms of energy transfer to Cr3+. [1] Higashiwaki M and Jessen G H 2018 Guest Editorial: The dawn of gallium oxide microelectronics Appl. Phys. Lett. 112

M.P2.28
16:30
Authors : Jérémy Causse, Cyrielle Rey, Xavier Deschanels
Affiliations : Institut de Chimie Séparative de Marcoule, UMR5257, CEA Marcoule, 30207 Bagnols sur Cèze, France

Resume : Lliquid outflows contaminated with radionuclides, either coming from spent reprocessing fuel plants or from accidental cases such as Fukushima Daiichi, have to be treated. Radionuclides soprtion on solid substrate is very attractive due to the immobilization of radiative compounds on a solid phase that can be added in a second step in conditioning matrices such as glass, cement or bitumen. However, since a couple of years alternative processes avoiding the second step are under investigation, especially for volatile radionuclides such as Cesium or Iodine. One of these alternative processes is to consider the substrate used for the decontamination step as a conditioning matrice through quite simple treatment. These last years, the ICSM has developed several kinds of hierarchical porous silica, functionalized in order to selectively uptake radionuclides with for example the selective sorption of Cs towards Na. The benefits of confining radionuclides in pores comes from the fact that these substrates can be densified quite easily (moderate heating, pressure or irradiation). This talk will give you an overview of the synthesis routes developed to design these materials (post functionnalization of existing porous glass beads, emulsion templated monoliths, nanoparticles…) and the first studies undertaken to densify these porous materials and make it promising solutions for « all-in-one » separation/conditioning process.

M.P2.29
16:30
Authors : J. Butikova, P. Paris, I. Jõgi, E Grigore, E. Butanovs, A. Zolotarjovs
Affiliations : Institute of Solid State Physics, University of Latvia, Riga LV-1063, Latvia, Institute of Physics, University of Tartu, Tartu 50411, Estonia, National Institute for Lasers, Plasma and Radiation Physics, Bucharest 077125, Romania

Resume : Laser-induced breakdown spectroscopy (LIBS) is being developed as a viable tool for fuel retention monitoring in plasma-facing materials. A comparative study of surface modification performed by ablation with ns- and ps-pulse lasers is presented. Ablation crates have been measured using a stylus profiler. Evolution of the craters created by different number or laser pulses has been shown. Ablation rates in vacuum and ambient pressure have been discussed.

M.P2.30
16:30
Authors : Marina Romanova(1), Regina Burve(2), Yuri Dekhtyar(1), Vera Serga(2), Aleksandr Vilken(1)
Affiliations : (1) Institute of Biomedical Engineering and Nanotechnologies, Riga Technical University, Riga, Latvia; (2) Institute of Inorganic Chemistry, Faculty of Materials Science and Applied Chemistry, Riga Technical University, Riga, Latvia

Resume : The role of charge traps is of great practical importance for microelectronics and sensor technologies. Gadolinium oxide (Gd2O3) is a wide-gap insulator and is well known as an effective charge trapping material. In this research charge trapping centres in thin Gd2O3 films were investigated. Nanocrystalline 700–900 nm thick Gd2O3 films were deposited on Si/SiO2 substrates by an extraction-pyrolytic method. To study charge trapping, the films were irradiated by weak electrons with energies up to 1.5 keV and current density of approximately 0.1 µA/cm2. For irradiation, a thermocathode source mounted inside a vacuum chamber (10-3 Pa) was used. Immediately after irradiation, photoelectron emission (PE) from the films was measured. The PE was excited by ultraviolet photons of 4–6 eV energy and the dependence of the PE current on the photon energy was recorded. It was found that the intensity of PE current increased with the electron irradiation time. The dependence curve of the PE current versus photon energy had two inflection points. The inflection points can be associated with the depth of charge traps. The maxima in the density of states of these traps are supposedly located at 5.2 eV and 5.7 eV below the vacuum level. The obtained results suggest that the weak-electron-irradiation method, followed by subsequent PE measurements, is a useful tool for characterizing charge traps in wide-gap insulators.

M.P2.31
16:30
Authors : V. Pankratov1, A.P. Kozlova2 and A.I. Popov1
Affiliations : 1 Institute of Solid State Physics University of Latvia, Kengaraga iela 8, LV-1063 Riga, Latvia; 2 National University of Science and Technology “MISiS”, Leninsky Prospekt 4, 119049 Moscow, Russia

Resume : Silicon carbide (SiC) is a wide band gap semiconductor suitable for high-voltage, high-power, and high-temperature devices from dc to microwavefrequencies. However, elementary processes of multiplication of electronic excitations under irradiation by synchrotron radiation have not been studied yet in these types of the materials. The aim of the present research is to report on the investigation of multiplication of electronic excitations processes and luminescence in cubic 3C-SiC crystals with theoretically well-studied electronic structure. Another goal of current study is comparative investigation of electronic structure of virgin and neutron irradiated 3C-SiC. The influence of the radiation-induced damage on the electronic structure has a particular interest. For these reason the luminescence and excitation spectra of as grown and neutron 3C-SiC as well as the appropriate reflection spectra were studied under ultraviolet (UV) and vacuum ultraviolet (VUV) synchrotron radiation. Two synchrotron facilities have been utilized for the examination of luminescence and reflection properties: SUPERLUMI station of DORIS III storage ring at DESY (Hamburg, Germany) and FINESTLUMI setup of FinEstBeAMS beamline of MAX IV synchrotron (Lund, Sweden). Results obtained demonstrate that there is clear difference between as grown and neutron-irradiated crystals. Luminescence mechanisms and the appropriate role of neutron-induced defects will be discussed in details.

M.P2.32
16:30
Authors : V. Pankratov
Affiliations : Institute of Solid State Physics, University of Latvia, Kengaraga iela 8, LV-1063 Riga, Latvia

Resume : Scandium fluoride (ScF3) is a wide-band gap material (Eg≈10eV) belonging to perovskite-type compounds. ScF3 demonstrates strong negative thermal expansion (NTE), which is more pronounced than that of most known NTE materials. Taking into account that luminescence method is very sensitive to lattice structure and symmetry changes the study of intrinsic luminescence properties is extremely important for dipper understanding and analysis of NTE in ScF3. In this study luminescence properties of the single crystal as well as a polycrystalline ScF3 (99.99% Aldrich) have been investigated in wide spectral (1.5-40 eV) as well as temperature (10-300 K) range. Vacuum ultraviolet luminescence excitation spectroscopy technique has been applied. The experiments have been carried out at FINESTLUMI endstation using synchrotron radiation from 1.5 GeV storage ring of MAX IV synchrotron. Emission and excitation spectra as well as their temperature dependencies of ScF3 have been successfully obtained. The origin of luminescence centres will be elucidated and preliminary proposed. The behavior of thermal evolution of excitation spectra in the range of excitonic and/or band-to-band transitions will be discussed in respect of NTE in ScF3. The possibility of non-radiative relaxation of self-trapped exciton in ScF3 with creation of radiation defects will be discussed.

M.P2.33
16:30
Authors : Aldongarov A.A. (1), Assilbekova A.A. (1), Irgibaeva I.S. (2)
Affiliations : 1 - L.N. Gumilyov Eurasian National University; 2 - Luminscent Materials Research Center Ltd.

Resume : In this work we review recent results of modelling of formation of trap states and ideas on the optimal way of passivation based on these results. Passivation of quantum dots is a crucial condition determining their optical properties. Dangling bonds on the surface (surface defects) of nanocrystals were commonly considered as the main source of trap states. Recent studies clearly indicate that presence of dangling bonds not always lead to formation of trap states. We also present a new idea on formation of trap states, which considers effect of ground state dipole moment. Results obtained via density functional theory and DFTB approximations indicate the correlation between dipole moment value and formation of deep trap states. Correlation between dipole moment value and deepness of trap states location was demonstrated using different CdS cluster as a model basis and different number of SH groups as passivating agents. Namely, the high values of dipole moment provide higher number of trap states. Rearranging of the same number of SH groups also indicates dipole moment effect on electronic spectra. Application of electrostatic field oriented against dipole moment vector also confirms importance of dipole moment in formation of optical properties of nanocrystals.

M.P2.34
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08:45 PLENARY SESSION 2    
09:45 Coffee break    
 
Nanomaterials - I : Maksim Ananyev
10:15
Authors : Svetlana Neretina, Robert Hughes, Spencer Golze, Sergei Rouvimov
Affiliations : University of Notre Dame, Notre Dame, IN, United States

Resume : The architectural diversity realized by plasmonic nanostructures is in large part due to seed-mediated colloidal growth modes that are seeded, not only by single-crystal seeds, but by seeds with a well-defined internal defect structure. Multi-twinned seeds have, for example, been used to generate colloids with icosahedral and decahedral structures while seeds with planar defects realize nanoplate geometries. Recently, we demonstrated a nanofabrication route that synergistically combines nanoimprint lithography, directed assembly, and liquid-phase epitaxy to obtain periodic arrays of complex noble metal nanostructures over a square centimeter area. This benchtop process leverages a synthetic strategy in which seed-mediated liquid-phase growth modes are carried out on substrate-immobilized seeds. While the strategy has led to the generation of substrate-based structures with considerable architectural diversity, it is fundamentally limited by the inability to fabricate seeds with the same internal defect structure as those routinely used in colloidal chemistry. Here, we demonstrate a large-area processing route for generating substrate-based Au seeds lined with stacking faults and use them to synthesize arrays of epitaxially aligned Au nanoplates using a plasmon-mediated growth mode. The work advances the possibility of bringing an exciting nanoplate chemistry to the substrate surface and, in doing so, provides the building blocks needed to enable on-chip plasmonic devices.

M.VI.1
10:45
Authors : Rachel Yerushalmi - Rozen, Evgenee Yekymov, Eugene Katz,
Affiliations : Dept. of Chemical Engineering Ben-Gurion University of the Negev Israel; Dept. of Solar Energy and Env. Phys. the, Jacob Blaustein Institute for Desert Research, BGU

Resume : Exohedral van der Waals (vdW) hybrids comprising carbon nanotubes (CNT) and fullerene molecules (C60) may be used for engineering of carbon nano-materials with tunable physiochemical properties. As the hybrids preserve the sp2 hybridization of the components, superior electron transport, low percolation threshold, good electron accepting and efficient singlet oxygen sensitizing ability are expected. These hybrids may be useful as electron acceptors and charge carriers in bulk-heterojunction organic photovoltaics (OPV). In the reported study we demonstrate that induced SP3 point defects in CNT (via UV/O3 treatment) can be used for controlling the nano-structure of CNT- C60 hybrids. We describe a two-step process for assembly of CNTs networks and thermal (vacuum) sublimation of fullerenes nanocrystals. Transmission electron microscopy indicates that the hybrids comprise of random 3D scaffolds of individual CNT and fullerite nanocrystals, and Raman analysis reveals their non-covalent nature. While surface migration of the fullerenes on the CNT surface leads to coarsening of the nanocrystals, we find that controlled induction of SP3 point defects in the CNT can trap the initial nano-morphology and preserve the nano-dimensions and structure of the fullerene crystals, also at elevated temperatures and prolonged annealing. The nano-morphology of the treated nanotubes is preserved also when the hybrids are coated by a polymer layer (poly(3-hexylthiophene-2,5-diyl, P3HT), and the polymer-hybrid films show significant quenching of the photoluminescence, indicating that these hybrids could be useful in photovoltaic applications.

M.VI.2
11:00
Authors : Agata Fularz, Sawsan Almohammed, James H. Rice
Affiliations : Agata Fularz - School of Physics, University College Dublin, Belfield, Dublin 4, Ireland; Sawsan Almohammed - School of Physics, University College Dublin, Belfield, Dublin 4, Ireland, Conway Institute of Biomolecular and Biomedical Research, University College Dublin, Belfield, Dublin 4, Ireland; James H. Rice - School of Physics, University College Dublin, Belfield, Dublin 4, Ireland

Resume : Surface enhanced Raman spectroscopy (SERS) is a sensitive and nondestructive technique used for the detection of biological and chemical molecules. Here we outline how semiconductor substrates can be used as platforms for SERS in place of or as a way to further enhance the performance of noble-metal nanomaterials. We demonstrate a universal approach of oxygen incorporation into metal oxide nanowire/metal nanoparticle templates that allows for greater SERS enhancement due to localized surface plasmon resonance excitation, point defect induced optical gap shrinking as well as wettability change of the substrate. We report up to five-fold Raman relative peak intensity enhancement after annealing-induced interstitial oxygen introduction. This approach is applied to defect formation in metal oxide semiconductor nanowires such as ZnO, WO3, TiO2, and NiO and is applicable for a wide variety of probe molecules, making the method suitable for medical, security and environmental applications.

M.VI.3
11:15
Authors : Dmitry G. Kvashnin, Leonid A. Chernozatonskii
Affiliations : National University of Science and Technology MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russian Federation; Emanuel Institute of Biochemical Physics RAS, 4 Kosigina Street, Moscow 119334, Russian Federation;

Resume : Similar to the BLG structures with periodically arranged holes, the bilayered nanoribbons with holes can be also considered as promising objects for application in the field of nanoelectronics and sensors as new class of quasi 1D carbon nanostructures. As in the case of the graphene nanoribbons charge carriers in bilayered ribbons are also confined in two spatial directions, where the electronic properties can be controlled by changing of the width of the bilayered ribbons [1,2]. Moreover the presence of an array of nanopores could change the electronic properties of bilayered graphene. In the present work one more possible way for electronic structure modification by external electric field was proposed. Based on DFT calculations the transformation of direct band gap to indirect one under the exact value of electric field was predicted. By using wave packet dynamical calculations, we revealed the effect of the holes on the transport properties. We found that the coupling of the electrical current between the two layers of the ribbon is energy dependent giving the possibility to modify the current values in the different layers. The investigation of the stacking of the bilayered ribbons highlights the tunability of the number of the additional energy mini-bands which should be manifested in the current-voltage and optic characteristics of the systems. This work was supported by the ministry of education and science of the Russian Federation increase competitiveness program of NUST "MISiS" (№ K2-2019-016). [1] B. Sahu, H. Min, A. H. MacDonald, and S. K. Banerjee, Phys. Rev. B 78 (2008) 045404 [2] T.-T. Vu, T.-K.-Q. Nguyen, A.-H. Huynh, T.-K.-L. Phan, and V.-T. Tran, Superlattices Microstruct. 102 (2017) 451

M.VI.4
11:30
Authors : Sarah Milliken, Haoyang Yu, Jonathan Veinot
Affiliations : The University of Alberta

Resume : Improving upon the already impressive performance of semiconductors and associated devices is of vital importance to the electronics industry and a key driver for technology innovation. Silicon is a particularly attractive material due to its natural abundance, low toxicity, and unique optoelectronic properties. Nanoscale silicon, such as silicon nanoparticles (SiNPs), exhibits size and surface dependent properties that can be tuned for specific applications. As a result of quantum size effects, SiNPs have a substantially higher optical absorption cross-section than bulk silicon and present the opportunity for increasing the efficiency of photovoltaic devices. However, the photon emission efficiency of SiNPs is often low, owing to the formally forbidden electronic transition across the indirect band gap of silicon. One approach to mitigating this fundamental limitation is the incorporation of tailored impurities into the crystalline lattice. In doing so, new energy levels are introduced, and the impact of the forbidden band gap transition is mitigated, thereby improving the quantum yield and the absorption coefficient. Despite the great promise offered by doping, methods for achieving controlled doping of SiNPs are limited. Ion implantation is the conventional method used in the electronics industry, however, this technique can be costly and results in damage to the crystalline lattice. This presentation will outline our efforts to synthesize well-defined and uniform doped silicon nanoparticles using a post-synthesis doping method to yield materials with tunable optoelectronic properties.

M.VI.5
11:45
Authors : Lord, A.M.*(1), Consonni, V. (2), Ramasse, Q.M. (3).
Affiliations : (1) Centre for Nanohealth, University of Swansea, United Kingdom; (2) Univ. Grenoble Alpes, CNRS, Grenoble INP, LMGP, F-38000 Grenoble, France; (3) SuperSTEM, SciTech Daresbury Science and Innovation Campus, Daresbury, United Kingdom.

Resume : Native point defects such as oxygen vacancies are known to be a culprit in creating low non-ideal Schottky barriers. This is complicated further in ZnO nanowires when defects concentrate near surface and electrical contact interfaces while interacting with adsorbates creating a range of donors and traps. Nanowires grown with Au nanocatalysts overcome complicated electrical contact fabrication to create intimate epitaxial interfaces with the single crystal ZnO resulting in rectifying electrical transport behavior that is dominated by quantum-mechanical tunneling at the contact edge.[1] The dominance of the interface edge region results in a high sensitivity to the range of defects at the surface and near the Au interface.[2] Here, we discuss comprehensive luminescence spectroscopy, electron microscopy and electrical transport measurements examining the influence of oxygen on the Schottky contacts and show with minor changes to the growth process that high-defect nanowires deviate from the edge-tunneling model producing a range of transport behavior from Ohmic to Schottky. Low-defect nanowires follow the edge-tunneling model and with further oxygen treatment the influence of surface defects is minimized such that high quality Schottky contacts with low leakage current are produced. Through a process of elimination examining the role of oxygen, ZnO polarity and Au structure we identify the major influences on electrical performance. (1) Lord, A. M. et al. Nano Lett. 2015, 15, 4248–4254. (2) Lord, A. M. et al. Nano Lett. 2017, 17, 6626–6636.

M.VI.6
12:00 Lunch    
 
Nanomaterials - II : Avraam Konstantinidis
14:00
Authors : Jörg K. N. Lindner
Affiliations : Paderborn University, Department of Physics, Warburger Straße 100, 33098 Paderborn, Germany; Center for Optoelectronics and Photonics Paderborn (CeOPP), Paderborn University, 33098 Paderborn, Germany; Institute for Lightweight Design with Hybrid Systems (ILH), Paderborn University, 33098 Paderborn, Germany

Resume : Group III-V and II-VI semiconductor materials are frequently used for opto- and nanoelectronic devices. However, often their performance is limited by the presence of extended defects originating from the lattice misfit between the active device layer and the substrate material used. A viable way to reduce misfit induced strain is by nanopatterning of the surface such that strain can be accommodated by both the substrate and the deposited semiconductor material, leading to larger critical thicknesses for misfit induced defect formation compared to planar films. This so called nanoheteroepitaxy approach is considered in this presentation theoretically (by both molecular static simulations and continuum theory) and experimentally. For the latter, nanopatterning is achieved by employing bottom-up techniques for nanomask formation and reactive ion etching for the transfer of patterns in the third dimension. This combination of techniques will be shown to allow for the simple fabrication of scalable nanostructures on large substrate areas. In particular, hexagonal arrays of vertical nanopillars of SiC and GaAs will be considered, on which III-V semiconductors (GaN and InAs, respectively) are grown by MBE. State-of-the-art HAADF-STEM techniques including differential phase contrast imaging are applied to characterize the growth morphology as well as the defect and strain distribution in overgrown nanopillars.

M.VII.1
14:30
Authors : M. A. Curado1,2, H. V. Alberto2, R. C. Vilão2, J. M. Gil2, J. M. V. Cunha1,3,7, T. S. Lopes1,4,5,6, J.P.Teixeira1, K.Oliveira1, P. A. Fernandes1,7,8, O. Donzel-Gargand1,9,M.Monteiro1, Ana G.Silva10 ,J. Leitão3,6, P. M. P. Salomé1,3
Affiliations : 1INL - International Iberian Nanotechnology Laboratory, Avenida Mestre José Veiga, 4715-330 Braga, Portugal 2 - CFisUC,Departamento de Física, Universidade de Coimbra, 3004-516 Coimbra, Portugal 3 - Departamento de Física, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal 4 - Institute for Material Research (IMO), Hasselt University (partner in Solliance), Agoralaangebouw H, Diepenbeek, 3590, Belgium4 5 - Imec division IMOMEC (partner in Solliance), Wetenschapspark 1, 3590 Diepenbeek, Belgium. 6- EnergyVille 2, Thor Park 8320, 3600 Genk, Belgium 7 - I3N, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal 8 - CIETI, Departamento de Física, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Porto 4200-072, Portugal 9 - Solar Cell Technology, Department of Material Science and Engineering, Uppsala University, SE-751 21 Uppsala, Sweden. 10 - CeFiTec, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal

Resume : In this study we implement a passivation layer between Cu(In,Ga)Se2 and CdS to perform a fundamental study to understand the impact of these layers on morphological, structural and optoelectronic properties of CIGS based solar cells. To evaluate the morphological impact of the Al2O3 on CIGS, It is perform Raman spectroscopy, X-ray diffraction (XRD), grazing incident X-ray diffraction (GI-XRD) and transmission electron microscopy (TEM). The structural results show that CIGS maintain the same morphological properties. From the GI-XRD, the Al2O3 is not crystalline. The chemical composition is identified by X-ray Photoelectron Spectroscopy (XPS) and TEM-EDS maps. There are evidences of Cu diffusion to the CdS layer when an Al2O3 layer is not present. However, such effect is not visible with the Al2O3 on top of the CIGS, which indicates that the Al2O3 is working as a diffusion blocking layer. TRPL and PL analysis show a very complex behaviour of the recombination channels and are not in agreement, demonstrating that there are severe changes when a dielectric layer is placed in between the CIGS and the CdS. Admittance measurements are use to identify equivalent AC circuits and to obtain values of interface defect density (~10^11 cm-3). The value for the fixed charges density on the interface is not high enough to be extracted with confidence. We also present Muon spin spectroscopy (µSR) results, which suggest that CIGS has a surface-defect region which is reduced when a CdS capping layer is added. However, the introduction of a thin (3nm) Al2O3 layer strongly reduces this effect.

M.VII.2
14:45
Authors : David Beke*(1,2), Jan Valenta(3), Bence G. Márkus(2) Katalin Kamarás(1), Ferenc Simon(2), & Adam Gali(1,2)
Affiliations : (1) Wigner Research Centre for Physics, Hungary (2) Budapest University of Technology, Hungary (3) Charles University, Czechia

Resume : There is an urgent quest for room temperature qubits in nanometer-sized, ultrasmall nanocrystals for quantum sensing, hyperpolarization of biomolecules, and quantum information processing. Although the preparation of ultrasmall nanoparticles hosting stable qubits is appealing, the creation of such systems is remaining a challenge. The lack of a suitable synthesis technique may be related, besides surface and crystal reconstruction, to the mechanism of qubit formation in nanoparticles below 10 nm. Qubits in small nanoparticles are often created by irradiation techniques and subsequent annealing, and then they are milled or laser-ablated into smaller crystals. The yield of the vacancies in these nanocrystals below 10 nm falls on the ppm level in most of the time. We developed a chemical synthesis method that avoids any invasive materials fabrication processes and interaction of the solid with high-energy particle by using self-propagated high-temperature synthesis with subsequent electrochemical method, the no-photon exciton generation chemistry to produce room-temperature qubits in ultrasmall nanocrystals of sizes down to 3 nanometers with high yield. We demonstrate room-temperature optically detected magnetic resonance signal of divacancy qubits with emission wavelengths falling in the second biological window (1000-1380 nm).

M.VII.3
15:00
Authors : Hanna Bandarenka(1,2)
Affiliations : (1)Belarusian State University of Informatics and Radioelectronics, Belarus; (2)Arizona State University, USA

Resume : Metal nanostructures grown on porous silicon (Me/PSi) have attracted a great attention due to unique plasmonic properties and cost-effective fabrication compatible with basic steps of Si technology. These nanomaterials open disruptive perspectives for a number of applications including ultrasensitive bioanalysis, which is mostly realized through surface enhanced Raman scattering (SERS). Si chips covered with Me/PSi have been widely used as SERS-substrates for detection of substances at concentrations down to single molecule level. Outrageous performances of such nanomaterials have been praised [1] but effect of defects in Si wafer on morphology of PSi and further deposited metal nanostructures have not been reported yet. Here we present a study of reproducibility of morphology, optical properties and SERS-activity of Me/PSi in dependence on defects in parent Si induced by irregular dopant level. The defects were found to cause formation of spiral areas in PSi with porosity deviation up to 30%. This strongly affected SERS-activity of upper metallic nanostructures. What is more a lower porosity was shown to promote detecting small molecules while a higher one was more favorable to be sensitive to macromolecules. This phenomenon was explaned considering electric field distribution and light absorption in SERS-substrates. An original approach to avoid properties’ non-uniformity of SERS-substrates based on PSi was developed. [1] H.V. Bandarenka et al., Materials 2018, 11, 852.

M.VII.4
15:30
Authors : Dominik Voigt, Michael Bredol
Affiliations : University of applied sciences Münster, Department of Chemical Engineering, Stegerwaldstr. 39, 48565 Steinfurt, Germany

Resume : Carbon nanotubes (CNTs) can be easily functionalized to link them covalently or electrostatically to quantum dots (QDs) to produce nanocomposites. Such materials can exhibit new properties that result either from the individual components (QDs or CNTs) or from the synergetic effects between QDs and CNTs. Those nanocomposites have attracted significant attention in the areas of nanotechnology and nanoengineering such as new catalyst materials [1], counter electrodes for sensitized solar cells [2], optoelectronic devices [3] etc. Thus, as the demand for progress in high energy conversion and energy storage materials increases the development of such nanocomposites in the aforementioned fields is of great interest and therefore CNTs with new or tuned properties may play an important role. Since there is not much known about the synergetic effects between CNTs and QDs and their effect on the optical and electronic properties of such nanocomposites consisting of them we investigate these effects, both experimentally and theoretically with the help of solid-state plane wave Density Functional Theory (DFT) methods. We focus mainly on common carboxylic acid functionalized CNTs that are electrostatically linked to QDs that show potential in the fields of energy conversion (e.g. ZnS, CuInS2 and ZnTe). The main goal of our work is to gather more knowledge about the internal interactions that may be helpful to optimize and fine tune such structures for photo electrochemical applications. [1] S. Banerjee, S.S. Wong, J. Am. Chem. Soc. (2003), 125, 34, 10342-10350 [2] C. V. V. Muralee Gopi et al., Sci Rep 7 (2017), 46519 [3] J. Du et al., J. Phys. Chem. B (2005), 109, 12772–12776

M.VII.5
15:45
Authors : B. M. S. Teixeira1, A. A. Timopheev2, N. F. F. Caçoilo1, L. Cuchet2, J. Mondaud2, J. R. Childress2, S. Magalhães3, E. Alves3, N. A. Sobolev1,4
Affiliations : 1) Physics Department & i3N, University of Aveiro, 3810-193 Aveiro, Portugal 2) Crocus Technology, 3 avenue Doyen Louis Weil, BP1505 - 38025 GRENOBLE Cedex1, France 3) IPFN, Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela LRS, Portugal 4) National University of Science and Technology “MISiS”, 119049 Moscow, Russia

Resume : Interfacial magnetism and interlayer interactions may be modified by ion irradiation [1-3]. That provides a route for the control of magnetism in multilayers, namely in magnetic tunnel junctions (MTJ) [4]. It is, however, necessary to understand the extent of effects produced by the irradiation on the interface-controlled parameters of MTJs. Thus, we irradiated an MTJ with Ar ions at several fluences. The MTJ comprised IrMn/PL/Ru/RL/MgO/FL/Ta/Ru layers, with PL, RL and FL pinned, reference and free layers made of CoFe. Ferromagnetic resonance was used to measure the effective anisotropy of the FL, comprising interfacial perpendicular anisotropy (PMA) and shape anisotropy. The magnetic anisotropy decreased with the fluence, resulting from a stronger decrease of magnetization, due to intermixing of the FL/Ta interface, than of PMA at the MgO/FL interface. The tunnel magnetoresistance (TMR) decreased due to the creation of defects within the MgO barrier. At the higher fluence range, the RL and PL became decoupled and the TMR vanished. We show there is a window of operation for tuning the magnetic anisotropy using ion irradiation, while retaining interlayer coupling and TMR required for MTJ applications. [1] C. Chappert et al., Science 80 (1998) 1919 [2] I.L. Graff et al., J. Appl. Phys. 103 (2008) 033505 [3] V. Höink et al., Appl. Phys. Lett. 86 (2005) 152102 [4] B.M.S. Teixeira et al., Appl. Phys. Lett. 112 (2018) 202403

M.VII.6
16:00 Coffee break    
16:25
Authors : Priyanka Sharma, Simant Srivastav, and Ratnamala Chatterjee*
Affiliations : Physics, IIT Delhi, Hauz Khas, Delhi, India;Chemistry, Assistant Professor, Lalit Narayan Mithila University, Darbhanga, Bihar, India.

Resume : In magnetic core-shell nanoparticles, an interesting consequence is the exchange coupling across the core-shell interface that is frequently seen in the form of exchange bias, a horizontal shift in the hysteresis loop accompanied by an increase in coercivity after cooling in a magnetic field[1]. Formation of nanocomposites is an efficient way of fabricating interface by dispersing one magnetic phase into another, leading to enhanced interface effects. In addition to ferromagnetic (FM)/antiferromagnetic (AFM) interfaces, exchange bias and related effects have also been observed in other types of interfaces, e.g. involving ferrimagnet (FI) (e.g. FI/FM or FI/AFM), spin-glass (SG) (e.g. AFM/SG, FM/SG, FI/SG) and AFM/AFM systems. Recently, antiferromagnetic (AFM) nanoparticles have been the subject of renewed attention, due to their surface and interface effects giving rise to exchange anisotropy[2]. In this report, we have investigated the observation of exchange bias in superlattices composed of two AFM nanoparticles namely LaFeO3 (LFO) and NiO. We have observed conventional signatures of exchange bias (Heb) in the form of a shift in the field-cooled hysteresis loop. The magnitude of Heb increases with the cooling magnetic field from 650 Oe to 2050 Oe for cooling field of 10 kOe and 60 kOe, respectively. This shows that the strength of exchange bias effect is tunable by the cooling field. The exchange bias shows strong dependence on temperature and decreases from 2050 Oe at 5 K to 75 Oe at 300 K. The presence of giant vertical shift along magnetization axis is also observed. The vertical shift shows strong dependence on cooling field as well as temperature. From thermoremanent magnetization (TRM), and isothermoremanent (IRM) magnetization measurements, the nanostructures are found to be core shell in nature, consisting of an antiferromagnetic (AFM) core, and a two-dimensional diluted AFM (DAFF) shell [3]. REFERENCES: 1. Nogués, J., et al., Physics Reports, 2005. 422(3): p. 65-117. 2. Winkler, E., et al., . Physical Review B, 2005. 72(13): p. 132409. 3. Benitez, M., et al., Physical Review B, 2011. 83(13): p. 134424.

M..0
 
Poster session - III : Katerina Aifantis
16:30
Authors : Chung-Hyo Lee
Affiliations : Department of Advanced Materials Science and Engineering, Mokpo National University

Resume : We have applied mechanical alloying (MA) to produce soft magnetic nanocomposite material using a mixture of elemental Fe2O3-Zn powders. An optimal milling and sintering conditions to obtain soft magnetic α-Fe/ZnO nanocomposite powders with fine microstructure were investigated by X-ray diffraction, differential scanning calorimeter (DSC) and vibrating sample magnetometer (VSM) measurements. It is found that α-Fe/ZnO nanocomposite powders in which ZnO is dispersed in α-Fe matrix are obtained by MA of Fe2O3 with Zn for 4 hours. The change in magnetization and coercivity also reflects the details of the solid‐state reduction process of hematite by pure metal of Zn during MA. Densification of the MA powders was performed in a spark plasma sintering (SPS) machine at 900-1000°C under 60MPa. Shrinkage change after SPS of MA'ed sample for 5 hours was significant above 300°C and gradually increased with increasing temperature up to 800°C. X-ray diffraction result shows that the average grain size of α-Fe in α-Fe/ZnO nanocomposite sintered at 900°C is in the range of 110nm.

M.P3.1
16:30
Authors : A.A. Aldongarov (1), A.N. Bimukhanov (1), T.A. Schmedake (2)
Affiliations : 1 - L. N. Gumilyov Eurasian National University (Kazakhstan) 2 - University of North Carolina at Charlotte, Department of Chemistry (USA)

Resume : We consider optical properties of 4 neutral hexacoordinated Si(bzimpy) 2 complexes, containing the 2,6- bis(benzimidazol-2 ′ -yl) pyridine ligand using DFT method. The geometrical parameters of the optimized cluster structures, the electronic absorption spectrum, and the molecular orbitals of the structures under consideration are discussed. The effect of addition of the substituents ligands to the of Si(pincer) 2 compound is considered. We found that succesive addition of substituents shifts HOMO and LUMO to higher values. The charge mobility of the complexes according to Marcus model is also considered. The manipulation may provide desirable electro-optical properties of the materials.

M.P3.2
16:30
Authors : A. Moskina (1), O.I. Aksimentyeva (2), C. Balasubramanian (3), Zh. Karipbayev (4) , E. Elsts (1), A. Dauletbekova (4), A. Akilbekov (4), A.I. Popov (1)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, 8 Kengaraga st., Riga, Latvia (2) Ivan Franko National University of Lviv, 79017 Lviv, Ukraine (3) Institute for Plasma Research, Bhat, Gandhinagar, 382 044. India (4) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan

Resume : Aluminium Nitride AlN – nanotubes, nanowires and nanoparticles have been successfully synthesised by using a high temperature, highly non-equilibrium DC arc plasma method and investigated with different spectroscopy methods, including XANES, FTIR, neutron powder diffraction and inelastic neutron scattering. Here we report the results of the cathodoluminescence studies of the AlN nanotubes and nanoparticles, which have been measured between 80 K and room temperature (RT) under electron irradition with 10 keV energy. Low-temperature CL spectra of nanostructured AlN have been compared with those of the commercially available AlN powder. The significant difference between emission spectra of the three investigated samples has been established. Commercial AlN has been found to emit a band peaked at 3.47 eV which is commonly ascribed to oxygen impurities. Emission of the AlN nanoparticles is centered around 3.66 eV while CL spectrum of AlN nanotubes show complex character with at least three peaks at 2.2, 3.0 and 3.5 eV in the photon energy range of 1.8 – 3.8 eV. CL intensity of the nanostructured samples has been found to decrease significantly at RT, most probably due to a combination of non-irradiative relaxations at the surface, electron-phonon interactions and the reabsorption of the emitted light. CL of AlN-nanotube/CsI-scintillator composites has been also studied. Energy transfer via luminescence emission from CsI scintillator to AlN nanotube is demonstrated. Luminescence properties AlN nanotube/polymer composites were also studied and compared with those obtained for AlN nanotubes and nanoparticles.

M.P3.3
16:30
Authors : Aliya Sharipova, Eugen Rabkin
Affiliations : Technion - Israel institute of Technology

Resume : The modalities of transformation of metal nanoparticles (NPs) to oxides is strongly dependent on the particle size. It was shown that size-dependent nanoscale Kirkendall effect (NKE) during oxidation of Ni NPs (< 100 nm) enables formation of hollow (single void) or porous (multiple voids) Ni-NiO core-shell particles [1]. While it is generally believed that the voids cause a drop of mechanical strength, the oxidation-induced internal stresses in the particle along with the effect of rigid NiO shell on dislocations nucleation might increase the mechanical strength of partially oxidized Ni NPs. To validate this hypothesis, NiO shell growth on Ni NPs and mechanical properties of oxidized Ni NPs were studied in this work. Single crystal Ni NPs (of 300-500 nm in size) were obtained by solid state dewetting of thin Ni film deposited on a sapphire substrate. The heat treatments in air (200-400°C) were employed for partial oxidation of Ni NPs. The NPs were characterized by atomic force microscopy (AFM) and high-resolution scanning electron microscopy (HRSEM). Mechanical properties of Ni NPs and oxidized Ni-NiO NPs were studied employing uni-axial in-situ micro-compression tests performed with the aid of Hysitron™ picoindenter. The obtained mechanical properties of the partially oxidized NPs were discussed in terms of plasticity mechanisms controlled by heterogeneous nucleation of dislocation loops. [1] J. G. Railsback, A. C. Johnston-Peck, J. Wang, and J. B. Tracy, “Size-dependent nanoscale kirkendall effect during the oxidation of nickel nanoparticles,” ACS Nano, vol. 4, no. 4, pp. 1913–1920, 2010.

M.P3.4
16:30
Authors : Yunsang Lee1, Junhwi Lim1, Sangdon Bu2
Affiliations : 1Department of Physics, Soongsil University, Seoul 06978, Republic of Korea; 2Department of Physics, Chonbuk National University, Jeonju 54896, Republic of Korea

Resume : We investigated the oxygen vacancy-induced visible emissions of SrTiO3 (STO) single crystals by using the photoluminescence spectroscopy. We found that the green emission in STO, which should be associated with intermediate states originating from functional ion defects inside the samples, such as oxygen vacancies, showed strong ambient dependence in the annealing process. While high temperature annealing in the O2 atmosphere suppressed the intensity of visible emission, annealing in an O2-free atmosphere, such as N2 or H2, increased it. The broad visible emissions were fitted with three sub-modes, whose intensities showed different evolutions with respect to the ambient environment. Our study demonstrated the systematic development of defect states with the amount of the oxygen vacancies in STO.

M.P3.5
16:30
Authors : Marina Romanova(1), Sergii Chertopalov(2), Yuri Dekhtyar(1), Ladislav Fekete(2), Jan Lancok(2), Michal Novotny(2), Aleksandr Vilken(1)
Affiliations : (1) Institute of Biomedical Engineering and Nanotechnologies, Riga Technical University, Riga, Latvia; (2) Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic

Resume : Electron trapping in SiO2 during e-beam deposition of 30–40 nm thick 1% EuF3 doped CaF2 thin films on a Si/SiO2 substrate was studied by the photoelectron emission (PE) technique. Si/SiO2 substrate was an amorphous 1 µm thick SiO2 layer thermally grown on Si wafer. After the e-beam deposition of EuF3:CaF2 nanofilms, PE current from the nanofilms was measured. PE was excited by UV photons of 4–6 eV energy and it was found that the registered photoelectrons were emitted both from the nanofilms and the substrate. The recorded PE spectra had several distinct PE maxima that were associated not with EuF3:CaF2 but with electrons trapped in the defect centres of SiO2 layer. These defect centres presumably existed in the as-fabricated SiO2 layer and were able to trap electrons during the e-beam deposition process of the EuF3:CaF2 nanofilms. The same PE maxima were observed in PE spectra of a bare Si/SiO2 substrate when the substrate was irradiated by weak electrons with energies up to 1.5 keV emitted by a thermocathode source. To confirm that the PE maxima were created only after exposure to accelerated electrons, bare Si/SiO2 substrates were irradiated with 8 keV X-rays and 6 MeV gamma rays and their PE spectra were measured after irradiation. No PE maxima were present in Si/SiO2 spectra after irradiation with photons. The obtained results suggest that the e-beam deposition process of EuF3:CaF2 nanofilms creates charge centers in Si/SiO2 substrate by trapping electrons in SiO2 layer.

M.P3.6
16:30
Authors : Kyungho Kim(1), Jun-Woo Park(1), Donggun Lee(1), Jintaek Park(1), Eun Goo Lee(1), Sung-Eun Lee(1), Hyunjae Na(1), Youn Sang Kim(1)(2)*
Affiliations : (1) Program in Nano Science and Technology, Graduate School of Convergence Science and Technology, Seoul National University, Seoul 08826, Republic of Korea (2) Advanced Institute of Convergence Technology, 145 Gwanggyo-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16229, Republic of Korea

Resume : Various efforts have been made to improve oxide thin-film diodes (TFDs) as next-generation devices that have lightweight, transparent, and stable characteristics. Recently, a new type TFD with a metal insulator-oxide semiconductor (MIOS) structure that shows a high rectification ratio, low off current, and stable operation was reported. The electrical conduction of the device follows a space-charge limited current (SCLC) mechanism that relies on the charge carrier injected from the semiconductor-insulator contact area. Therefore, the current-voltage characteristics of the MIOS TFD are precisely controlled by the electrical properties of the oxide semiconductor. However, acute control of the TFD's turn-on voltage has been challenging to date. Herein, we propose a new approach to shift the turn-on voltage of the MIOS TFD. When the amorphous indium-gallium-zinc-oxide (a-IGZO) semiconductor layer was deposited by the radio frequency (RF) sputter, the turn-on voltage of the diode was shifted over 10 V by regulating argon and oxygen gas flow rate. We investigated the relation between electrical characteristics of the diodes and gas flow rates of the RF-sputter. The effect of oxygen vacancy in a-IGZO to the turn-on voltage shift was also verified. Overcoming the precise turn-on voltage shift challenge for the MIOS TFDs will promote the application of TFDs such as a voltage regulator and electrostatic discharge protection circuit.

M.P3.7
16:30
Authors : Ooraphan Chirayutthanasak, Rajchawit Sarochawikasit, Sutatch Ratanaphan
Affiliations : Nanoscience and Nanotechnology Graduate Program, Faculty of Science, King Mongkut's University of Technology Thonburi, Thailand 10140; Department of Computer Engineering, Faculty of Engineering, King Mongkut’s University of Technology Thonburi, Thailand 10140; Department of Tool and Materials Engineering, Faculty of Engineering, King Mongkut’s University of Technology Thonburi, Thailand 10140;

Resume : Grain boundaries, internal planar defects in polycrystalline materials, play a key role in many macroscopic properties. Interestingly, polycrystalline materials with significant improvements in mechanical strength, corrosion resistance, and radiation-induced segregation resistance can be achieved by increasing the population of special grain boundaries (the coherent twin boundary, low energy boundaries, and/or low index plane grain boundaries). To tailor the material properties related to the nanoscale grain boundary effects, it would definitely require grain boundary character distributions (GBCDs) in the nanocrystalline materials. It was recently demonstrated that the GBCDs in the microcrystalline and nanocrystalline aluminum are strongly correlated [G. S. Rohrer, et al., J Mater Sci (2017) 52:9819-9833], similar to what have been reported in our recent study for coarse-grained and nanocrystalline copper [S. Ratanaphan, et al., J Mater Sci (2017) 52:4070-4085]. Therefore, the distribution of grain boundary populations (or GBCDs) in the polycrystalline aluminum/copper are independent of grain sizes but strongly related to the grain boundary energy distributions (GBEDs), indicating that the steady state distribution of GBCDs might also be achieved in the nanocrystalline materials. It was reported that a grain boundary energy for face-centered cubic (FCC) metals can be obtained by using the closed-form Bulatov–Reed–Kumar (BRK) function [V.V. Bulatov et al. Acta Materialia (2014) 65:161–175]. This function provided a method of extrapolating between known points established by embedded atom method simulations of grain boundary energies in Al, Au, Cu, and Ni. We formulated the distribution function for GBCD in the nanocrystalline aluminum by using a similar scheme proposed in the BRK function. Specifically, the variation of GBCD in aluminum as a function of five-macroscopic parameter was constructed from the scaffolding of the measured grain boundary populations in the lower-dimensional subsets. It was found that while the parameters for the interpolated functions in the microcrystalline and nanocrystalline aluminum were relatively equivalent, the parameters capturing the fraction for Σ3 were significantly different. Therefore, the function for the GBCD reported here in this study could be used to promote the development of advanced grain boundary engineering schemes for nanocrystalline materials.

M.P3.8
16:30
Authors : Ming-Deng Siao1, Wei-Chu Shen2, Ruei-San Chen1, Z. W. Chang3, Min-Chuan Shih4, Ya-Ping Chiu3,4, Cheng-Maw Cheng5,6,7
Affiliations : 1Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, Taipei 10607, Taiwan 2Department of Electronic Engineering, National Taiwan University of Science and Technology, Taipei 10607, Taiwan 3Department of Physics, National Taiwan Normal University, Taipei 11677, Taiwan 4Department of Physics, National Taiwan University, Taipei 10617, Taiwan 5National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan 6Department of Physics, National Sun Yat-Sen University, Kaohsiung, 80424, Taiwan 7Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, Taipei 10607, Taiwan

Resume : Because the surface-to-volume ratio of quasi two-dimensional (2D) materials is extremely high, understanding their surface characteristics is crucial for practically controlling their intrinsic properties and fabricating p-type and n-type layer semiconductors. Van der Waals crystals are expected to have an inert surface because of the absence of dangling bonds. However, the results of this study revealed that the surface of high-quality synthesized molybdenum disulfide (MoS2) is a major n-doping source. The surface electron concentration of MoS2 is nearly four orders of magnitude higher than that of its inner bulk. A substantial thickness-dependent electronic transport in these nanoflakes beyond that of the quantum confinement scale was observed.Scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES) measurements confirmed the presence of surface electron accumulation (SEA) in this layer material. The in-situ ARPES measurement indicates that the cleaved MoS2 fresh surface exhibits an intrinsic semiconductor without SEA. The SEA is formed gradually in the MoS2 surface due to desulphurization at room temperature and even at a very low temperature of 85 K. The surface defects created by sulfur vacancies have been confirmed to be the major physical origin of the SEA phenomenon. The study provides an unprecedented insight into transition metal dichalcogenide (TMD) layer materials, which have important implications in material processing, device design, and fundamental research.

M.P3.9
16:30
Authors : Greg Swadener
Affiliations : Mechanical Engineering & Design, Aston University

Resume : Strain layers in Si and Ge can be used to tune the electronic properties of epitaxial films, but because of the 4% lattice mismatch, misfit dislocations frequently occur. However, even with a high density of misfit dislocations and nominal strain relaxation, the strain distribution within thin layers is not uniform. The 3-dimensional strain field for Ge layers 1-2 nm thick sandwiched between Si layers has been calculated using molecular statics and established MEAM potentials. It is found that localised regions of high strain still occur in regions that are less than 10 nm in diameter. The high strain leads to electron traps in the Ge layer and hole traps in the Si layers within 0.5 nm of the interface. The strain field in a film with approximately evenly spaced misfit dislocations is found to provide a high areal density of carrier traps.

M.P3.10
16:30
Authors : L.L. Rusevich (1), G. Zvejnieks (1), E.A. Kotomin (1), A.I. Popov (1), T. Scherer (2)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Riga; (2) Karlsruhe Institute of Technology, Germany

Resume : Diamond is unique material for a broad range of technological applications due to its physical and chemical properties. Diamond hosts a wide variety of luminescent defect centers that can act as stable single photon emitters at room temperature or as optically addressable solid-state spin-qubits. It is used in diagnostics and as high power microwave transmission window for plasma heating and stabilization in fusion reactors. In this study, we presented the results of ab initio (first-principles) simulations of vacancies and nitrogen substitutional defects in diamond crystals. Calculations of the atomic, electronic and vibrational properties were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals (LCAO) approximation. For consideration of defects, we used supercells containing 64 carbon atoms, a few basis sets for C atoms, and performed unrestricted DFT (open-shell) calculations with B1WC and B3LYP advanced hybrid functionals of the density-functional-theory. At the beginning, full geometry optimization and local structural analysis for pristine diamond and systems with defects were performed. Further, for fully-optimized systems and all spin configurations, calculations of harmonic phonon frequencies at the Γ point, infrared (IR) and Raman intensities, IR absorbance spectra, Raman spectra, dielectric functions and loss tangent were performed. It is predicted that in defective diamond additional features in both IR absorbance and Raman spectra as well as in dielectric functions arise in range of 400–1400 cm-1. The calculation results are compared with available experimental data.

M.P3.11
16:30
Authors : Andris Antuzevics, Anatoli I. Popov, Theo A. Scherer
Affiliations : Institute of Solid State Physics, University of Latvia, Latvia; Institute of Solid State Physics, University of Latvia, Latvia; Karlsruhe Institute of Technology, KIT-IAM-AWP, CN, Germany

Resume : It is fundamentally important to understand, control and predict the effect of radiation on structure and optical properties of functional materials. In this report the formation of radiation-induced paramagnetic species will be analyzed in oxide materials via electron paramagnetic resonance (EPR) spectroscopy. Defect formation in different series of Al2O3 and SiO2 samples subjected to neutron irradiation will be compared.

M.P3.12
16:30
Authors : A. I. Popov, E.A. Kotomin, M. Putnina, V.N. Kuzovkov
Affiliations : Institute of Solid State Physics, University of Latvia

Resume : The radiation-resistant binary oxide BeO, is one of the very important materials for applications in fusion reactors. In this work, we analyzed the kinetics of the F-type and V center annealing after neutron irradiation. F-type center kinetics were treated as the bimolecular process with equal concentrations of the complementary F and Oi defects. Such process is controlled by the interstitial oxygen ion mobility, which is much higher than that of the F centers. The F center annealing begins at temperatures 500-700 K, when both F and F+ centers are practically immobile, due to the recombination with mobile Oi defects. It is demonstrated how the shape of the F-annealing curves is determined by two control parameters: Ea and effective pre-exponential factor and strongly depends on irradiation conditions. Special attention is paid to a detailed comparison of diffusion-controlled F center thermal annealing in neutron-irradiated BeO with similar data obtained for for MgO and Al2O3. The results obtained are used for the evaluation of interstitial oxygen migration parameters and are compared with the available ab initio calculations for other oxides. Finally, we also treated the kinetics of F-center annealing in thermochemically-reduced BeO crystals. The obtained activation energy allows to evaluate both the intrinsic F-center migration energy and also the conditions for metal colloid formation in BeO.

M.P3.13
16:30
Authors : Zh.T. Karipbayev (1), L.A. Lisitsyna (2), A.I. Popov (3), D.A. Mussakhanov (4), R. Suleimen (1), K. Baizholov (1), K. Sarsengalieva (1)
Affiliations : (1) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan; (2) Tomsk State University of Architecture and Building, 2 Solyanaya Sq., 634003 Tomsk, Russia; (3) Institute of Solid State Physics, University of Latvia, 8 Kengaraga st., Riga, Latvia; (4) National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk, Russia;

Resume : Tungsten oxide-activated LiF crystals are effective scintillation materials. Their disadvantage is the low radiation resistance of the matrix, which leads to degradation of the radiative characteristics of the material. The specific features of radiation defect formation in the MgF2 lattice in comparison with LiF (with a comparable value of the band gap width) determine the existence in these two matrices of a difference in the observed luminescence in the activator glow region from the excitation energy (type). It was possible to synthesize ceramics based on MgF2 activated with tungsten oxide in the field of a powerful radiation flux [1]. Here we report the results of a study of the elemental composition, XRD spectra, and spectral-kinetic characteristics of luminescence in the optical region in tungsten oxide-activated LiF crystals and MgF2-based ceramics. Luminescence was excited by laser radiation at 220 and 450 nm, as well as x-ray and electron radiation at 300 K. A comparative analysis of the results on the influence of the excitation energy (type) on the spectral-kinetic parameters of the observed activator luminescence in the studied LiF and MgF2 materials in the range of 3-1 eV is presented. [1] V. Lisitsyn et.al. Luminescence of the tungsten-activated MgF2 ceramics synthesized under the electron beam, Nuclear Inst. and Methods in Physics Research. 435 (2018) 263–267

M.P3.14
16:30
Authors : H. Klym (1), A. Ingram (2), I. Karbovnyk (3), L. Calvez (4), A.I. Popov (5)
Affiliations : (1) Lviv Polytechnic National University, Lviv, Ukraine (2) Opole University of Technology, Opole, Poland (3) Ivan Franko National University of Lviv, Lviv, Ukraine (4) Equipe Verres et et Céramiques, UMR-CNRS 6226, Institute des Sciences chimiques de Rennes, Université de Rennes 1, Rennes Cedex, France (5) Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : Free-volume defects in the Ge-Ga-S/Se (80GeS2-20Ga2S3 with CsCl and 80GeSe2-20Ga2Se3 after crystallization and gamma-irradiation) glasses were studied using positron annihilation lifetime spectroscopy. It is shown that void fragmentation in (80GeS2-20Ga2S3)85(СsCl)15 glass can be associated with loosing of their inner structure. Full crystallization of these glasses corresponds to the formation of defect-related voids. These trends are confirmed by positron-positronium decomposition algorithm. It is established that changes in defect-related component in the fit of experimental positron lifetime spectra for nanocrystallized glasses testifies in a favor of structural fragmentation of larger free volume entities into smaller ones in 80GeSe2-20Ga2Se3 glass. After irradiation of 80GeS2-20Ga2S3 glasses nanovoids with different size are created as intrinsic structural defects associated with topologically uncoordinated negative-changed centers. These defect centers form additional energy levels both near the bottom of the conduction band and in the vicinity of the valence band, as well as additional intrinsic electric fields.

M.P3.15
16:30
Authors : V.M. Lisitsyn (1), Zh.T. Karipbayev (2), A.I. Popov (3), E.F. Polisadova (1), V. Vaganov, D.A. Mussakhanov (1), G.K. Alpyssova(2), A.B. Kukenova (2), M. Kemere (3)
Affiliations : (1) National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk, Russia; (2) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan; (3) Institute of Solid State Physics, University of Latvia, 8 Kengaraga st., Riga, Latvia; (4)

Resume : Excitation of YAG:Ce phosphors, ceramics, crystals by electron beams, optical, x-ray radiation leads to the appearance of intense luminescence in the visible range of the spectrum. Materials based on YAG:Ce are promising for use as phosphors, scintillators. The synthesis of YAG:Ce is complex, it is carried out from a mixture of oxides at high temperatures, under difficult controlled conditions. Therefore, with all the technologies used to produce them, the materials contain a large number of various defects. This affects the efficiency of luminescence. To date, it has been shown that UV luminescence of YAG:Ce materials in the range of 200-450 nm is associated with the presence of intrinsic lattice defects in the materials. However, little information about the nature associated with intrinsic defect luminescence centers. We report the results of a study of the spectral and kinetic characteristics of the YAG: Ce phosphor ceramics. For research, industrial phosphors and ceramic synthesized in the radiation field were used. Studies were carried out when luminescence was excited by different radiation sources: optical (laser at different wavelengths), x-ray, and high-energy electron flows. All the studied phosphors have in the luminescence spectrum except the main (working) band in the region of 500-750 nm and the band with maxima at 320, 360-380nm. Studies have shown that the ratio between the intensity of UV bands and the band in the visible region of the spectrum depends on the background of the phosphor, the type of excitation. Results of analysis of the shape of bands and the decay kinetics from the method of luminescence excitation.

M.P3.16
16:30
Authors : V. Lisitsyn (1), D. Mussakhanov (1), Zh. Karipbayev(2), А. Тulegenova (3), L. Lisitsyna(4), G. Alpyssova(2), M. Golkovskii (5),
Affiliations : (1) National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk, Russia; (2) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan; (3) Al-Farabi Kazakh National University, 71 al-Farabi Ave., 050040, Almaty Kazakhstan; (4) Tomsk State University of Architecture and Building, 2 Solyanaya Sq., 634003 Tomsk, Russia; (5) Budker Institute of Nuclear Physics, Siberian Branch of RAS, 630090 Novosibirsk, Russia;

Resume : Phosphors, ceramics based on YAG:Ce are promising for use as scintillators in light emitting diodes. YAG:Ce phosphors, ceramics are multicomponent systems. High temperature and long duration synthesis of these materials does not allow good reproducibility of the material quality. Therefore, the search and improvement of technologies for their synthesis continue. In addition to the most common methods that employ solid-phase reactions, other techniques are being developed: laser ablation, sol-gel method, hydrothermal, coprecipitation, combustion, etc. One of the options is synthesis of ceramics in the field of high-power radiation fluxes. This paper presents the results of the research in structural and luminescent properties of YAG:Ce ceramics synthesized in a radiation field. The synthesized test samples were two series of ceramics different in composition with a batch content: Al2O3(43%) Y2O3(55%) Ce2O3(2%) (YAG) and Al2O3(40%) Y2O3(52%) Ce2O3(2%) Gd2O3(6%) (YAGG). The structure and luminescent properties of the ceramic samples were studied, and then they were subjected to high-temperature annealing in a vacuum furnace at 1650°C for 8 hours. The resulting ceramics has the structure of yttrium-aluminum garnet (YAG), and it intensively luminesces with the properties characteristic of this ceramics under UV excitation.

M.P3.17
16:30
Authors : V.M. Lisitsyn (1), L.A. Lisitsyna (2), M.A. Mussakhanov (1), Zh.T. Karipbayev (3), G.K. Alpyssova (3), M. Golkovsky (4), Zh. Abil(3); D.O. Rakhmetolla (1)
Affiliations : (1) National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk, Russia; 2) Tomsk State University of Architecture and Building, 2 Solyanaya Sq., 634003 Tomsk, Russia; (3) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan; (4) Budker Institute of Nuclear Physics, Siberian Branch of RAS, 630090 Novosibirsk, Russia;

Resume : Optical ceramics is a promising material for use as scintillators, luminophores [1-4]. The properties of ceramics are isotropic, products of any shape can be made from ceramics. Therefore, ceramics have advantages over commonly used single-crystal materials [5]. The interest is drawn to optical ceramics based on MgF2. Ceramics based on MgF2, as well as crystals based on LiF, can be promising for use as dosimetric, scintillation materials, phosphores. As activators in lithium fluoride crystals, polyvalent metal ions are introduced by adding metal oxides to the charge: tungsten, titanium, uranium, iron. Obviously, these same activators should be used to introduce ceramics based on MgF2. Here we present the results of a study of the luminescence of ceramics based on MgF2 activated tungsten ions synthesized in an air atmosphere using a powerful electron beam as a heater. Tungsten oxide (WO3) and co-activator in the form of lithium hydroxide (LiOH) with weight concentrations from 0.5 to 3% were added to the charge from MgF2 powder. The temperature in the melting region was sufficient to melt the charge throughout the surface, but non-uniform over the surface. Surfaces of the samples after annealing did not change, the number of fine particles on the surface decreased significantly. When excited by radiation in the range 200 - 300 nm, luminescence is observed in the 340 – 650 nm region. The luminescence spectra have the form of a band with a well-defined emission maximum at 480 nm.

M.P3.18
16:30
Authors : H. Klym (1), A. Ingram (2), A.I. Popov (3)
Affiliations : (1) Lviv Polytechnic National University, Lviv, Ukraine (2) Opole University of Technology, Opole, Poland (3) Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : The positron annihilation lifetime (PAL) spectroscopy method based on the fact that the unstable positron-electron system (positronium Ps) is repelled from ionic cores of atoms and tends to location in open pores. In the case of spinel ceramics, two channels of PAL should be considered – the positron trapping and o-Ps decaying. However, if trapping sites will appear in a vicinity of grain boundaries neighbouring with free-volume pores and extended defects, they can become mutually interconnected resulting in a significant complication of the measured PAL spectra. This occurs provided the input of one of the above annihilation channels will be significantly changed. It is established that lifetimes of the defect components increase with sintering temperature of ceramics. These changes correspond to the increased defects near gnain boundaries of ceramics, nanopore size and smaller amount of nanopores. To apply positron-positronium trapping algorithm it was shown that the chemical-adsorbed water vapor modifies structural defects located at the grain boundaries in a vicinity of pores, this process being accompanied by void fragmentation during water adsorption and agglomeration during water desorption after drying. The physical adsorbed water not modified grain boundaries in oxide MgAl2O4 ceramics located only in nanopores.

M.P3.19
16:30
Authors : Manojit Pusty, Lichchhavi Sinha and Parasharam M. Shirage
Affiliations : Indian Institute of Technology (IIT) Indore, Simrol, Indore 453552, India

Resume : It was reported previously that W18O49 based nanostructures were used for electrocatalysis, energy storage, electrochromic, gas sensing applications. However, the mechanical energy harvesting application of W18O49 nanostructures was not reported to the best of our knowledge. In this work, W18O49 nanorods were synthesized and were found from XPS characterizations that the synthesized W18O49 nanorods have oxygen-deficient sites. Further, the W18O49 nanorods were incorporated in PVDF to form a flexible nanocomposite. FTIR, XRD and Raman spectroscopy was carried out on the nanocomposite films and was found that polar piezoelectric phases have evolved in the nanocomposite owing to the interaction of the W18O49 nanorods with the PVDF. It was also found that the dielectric constant increased and the dielectric loss decreased with the addition of W18O49 nanorods. DSC characterization was employed to study the crystallization kinetics in the W18O49/PVDF nanocomposite films. The W18O49/PVDF nanocomposite generated a peak open-circuit voltage of 6V and a peak short circuit current of 700nA. The W18O49/PVDF nanocomposite could light two commercial blue light-emitting diodes (LEDs) with hand impulse imparting.

M.P3.20
16:30
Authors : Domantas Peckus (1), Erika Rajackaitė (1), Rimantas Gudaitis (1), Mindaugas Andrulevičius (1), Tomas Tamulevičius (1,2), Šarūnas Meškinis (1), Sigitas Tamulevičius (1,2)
Affiliations : (1) Institute of Materials Science, Kaunas University of Technology, K. Barsausko St. 59, LT-51423 Kaunas, Lithuania (2) Department of Physics, Kaunas University of Technology, Studentu St. 50, LT-51368 Kaunas, Lithuania

Resume : Graphene and its derivatives have attracted great scientific interest because of their chemical, physical and electrooptical properties. One of them, vertical graphene nanosheets (VGNs) look very promising for future sensor and other applications because of high surface area, unique morphology, optical, chemical, electrical and physical properties. Similarly, to planar graphene, the accurate defect control is crucial for their practical use. Despite intensive recent research performed on planar graphene defectiveness and its relation to the electrooptical properties, the defect analysis of VGNs is still quite modest. In our research we have tried to contribute to these studies analysing various height VGNs on fused silica substrate produced by microwave plasma enhanced chemical vapour deposition technique. We have studied how the height of VGNs influences their structural, morphological and electrooptical properties and compared them with the features of high quality planar graphene's. The analysis was performed employing XPS, SEM, AFM, Raman scattering spectroscopy, absorption and fluorescence spectroscopy. Defectiveness influence of VGNs on the excited state relaxation dynamics of the film was measured by transient absorption spectroscopy. We demonstrate clear correlation between the excited state of graphene relaxation dynamics and graphene defect density. We believe that such kind of relation might lead to the effective quality control method of VGNs.

M.P3.21
16:30
Authors : S.E.Demyanov(1), N.A.Kalanda(1), M.V.Yarmolich(1), E.A.Artsiukh(1), N.A.Sobolev(2), B.M.S.Teixeira(2)
Affiliations : (1)Scientific-Practical Materials Research Centre of the NAS of Belarus, 220072 Minsk, Belarus (2)Departamento de Física and I3N, Universidade de Aveiro, 3810-193 Aveiro, Portugal

Resume : Sr2FeMoO6 (SFMO) films were obtained from the single-phase powders synthesized with using of SrMoO4 and SrFeO3-х precursors. Initially, solution contained 1.0 g of polyvinylpyrrolidone (PVP) with 15 ml ethanol and 2.0 g of PVP, after which the 1.5 g of SFMO powder was added for both samples. Further, solution was mixed in a magnetic stirrer, whereafter its ultrasound treatment was implemented during 20 min. SFMO films were obtained on a polycore substrate from the solution, by using the spin-coating technique. The film was dried during 2 h at 340 K. To improve the microstructure, the obtained films were subjected to heat treatment at 570 K for 1 hour. Investigations of these films were carried out by the ferromagnetic resonance (FMR) method. The measurements were carried out by using of the Brüker Ele Xsys E-500 spectrometer on the microwave frequency 9.45 GHz at temperature 300 К and in the constant magnetic field with induction up to 1.4 Т. Results of studying the field dependences of the films revealed the presence of FMR in the entire angles range of the magnetic field rotation out of plane with a maximum value of the resonance field when it is orthogonal to the film plane. It was shown that with an increase in the concentration of the PVP polymer in the film, the resonance field increases due to the weakening of the dipole – dipole interaction between magnetic grains. This work was supported by the European Union project H2020 –MSCA-RISE-2017-778308- SPINMULTIFILM.

M.P3.22
16:30
Authors : S.E.Demyanov(1), N.A.Kalanda(1), M.V.Yarmolich(1), E.A.Artsiukh(1), N.A.Sobolev(2), B.M.S.Teixeira(2)
Affiliations : (1) Scientific-Practical Materials Research Centre of the NAS of Belarus, 220072 Minsk, Belarus (2) Departamento de Física and I3N, Universidade de Aveiro, 3810-193 Aveiro, Portugal (3) Department of Materials, Imperial College London, London SW7 2AZ United Kingdom (4) Physics Department, Belarusian State University, 220006 Minsk, Belarus

Resume : Sr2FeMoO6 (SFMO) films were obtained from the powder synthesized using of SrMoO4 and SrFeO3-х precursors which were compacted into targets. The SFMO films were fabricated on (001) SrTiO3 (STO) substrates by a pulsed laser deposition (PLD) method. The SFMO polycrystalline target was ablated by using KrF excimer laser to deposit the films on the heated substrate. The research of films surface morphology showed that the surface of films is homogeneous and has a wavelike appearance. It was found that epitaxial monocrystalline (100) films were formed on STO substrate. Magnetic characteristics J(B) exhibit а strong anisotropy. On the remagnetization curves, when the field is perpendicular to the plane of the film, hysteresis is observed, and the width of the loop increases with a decreasing temperature. Investigations of these films were carried out by the ferromagnetic resonance method on the microwave frequency 9.37 GHz in the temperature 300 К and in the magnetic field up to 1.4 Т. Various resonance lines with a complex angular dependence were observed. The nature of the resonances is discussed. This work was supported by the European Union project H2020 –MSCA-RISE-2017-778308- SPINMULTIFILM.

M.P3.23
16:30
Authors : Chonghong ZHANG, Changhao SU, Yitao YANG, Akihiko KIMURA
Affiliations : Institute of Modern Physics, Chinese Academy of Sciences, No.509, Nanchang Road, Lanzhou, 730000, China; Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011, Japan

Resume : Oxide-dispersion-strengthened (ODS) ferritic steels have excellent high-temperature creep resistance, which is attributed to the formation of nanoscale oxides in high number density in the ferritic substrate during the manufacturing processes. Defects formation and its impact on the mechanical properties are serious concerns for the application of this category of materials in advanced nuclear reactors, in which structural components have to endure intensive irradiation from high-energy neutrons. Under the in-pile condition, energetic helium ions can be produced via the (n, α)-reaction and are a source of radiation damage. In the present work, defect formation in ODS ferritic steels after helium-ion irradiation was studied. Two kinds of ODS ferritic steels with base compositions of 16Cr-0.1Ti, and 15Cr-4Al-0.6Zr-0.1Ti, respectively, were investigated. Before helium-ion irradiation, observation of both the thin foil and the replica samples with TEM showed that the structures and compositions of the nanoscale oxide particles are different in the two ODS steels. The specimens were irradiated with multiple-energy He ions to 0.4 dpa / 7000 appm_He, and were subsequently thermally annealed at 800℃ for 1 hour in vacuum. Bubbles at nano-meter scale were observed in the specimens, while the distribution, number density, average size of bubbles were significantly different in the two ODS steels. The difference can be correlated with the sink strength of the oxides / matrix interfaces. Hardness of the specimens were tested with nano-indentation technique. Hardening was observed in the helium-implanted specimens before / after the thermal annealing. Contribution of helium bubbles to hardening of the ODS steels is discussed.

M.P3.24
16:30
Authors : Yuri Dekhtyar(1), Gennady Enichek(2), Marina Romanova(1), Aleksandr Vilken(1), Tom Yager(1), Aleksandr Zaslavski(2)
Affiliations : (1) Institute of Biomedical Engineering and Nanotechnologies, Riga Technical University, Riga, Latvia; (2) “ALFA RPAR” Joint Stock Company, Riga, Latvia

Resume : Charge traps and parasitic point defects in wide-gap semiconductors and dielectrics play a key limiting role for capacitor applications, especially as minimization continues through the nanoscale. Despite their ubiquity and decades of research and development, some important and fundamental properties, of even the most commonly applied materials, remain relatively poorly understood. A major limitation is from the available tools for characterizing defects in these materials, and the clarity and reproducibility of their results. In this work an electron irradiation assisted photoelectron emission technique was developed to study charge traps in nanolayered 20–60 nm thick Si3N4 deposited on Si/SiO2 substrate. Sharp photoemission peaks were induced by electron irradiation of Si/SiO2/Si3N4 samples, with characteristic energies revealing microscopic origins of these peaks. Trap energies, originating from SiO2, were observed to shift depending on the electron irradiation dose and the thickness of Si3N4 nanolayers. Improved understanding of the characteristics of these defects can be informative towards the development of high-performance nanocapacitor devices, in addition to furthering understanding of non-volatile memory devices. Acknowledgement: This research was supported by the ERDF project No. 1.1.1.1/16/A/203.

M.P3.25
16:30
Authors : Yu.A. Mastrikov(1), N. Chuklina(2,3), A.I. Popov(1), E.A. Kotomin(1)
Affiliations : 1)Institute of Solid State Physics, University of Latvia, 8 Kengaraga, LV1063, Riga, Latvia 2)Vinogradov Institute of Geochemistry SB RAS (IGC SB RAS), 1A Favorskii str., Irkutsk 664033, Russia 3)Irkutsk National Research Technical University, 83 Lermontov str., Irkutsk, 664074, Russia

Resume : Self-trapped hole or Vk-center appears in halides as a result of exposure to the high-energy radiation (UV and higher). Formation and migration of these defects have a strong influence on the properties of the materials. Experimental studies suggest that Vk-center in halides can be found in a form of a molecular ion, e.g. F2-. By means of the DFT+U method we investigate stability of such molecular ions in PbF2, PbCl2 and PbBr2 crystals. Other mechanisms of hole localization, like vacancy, are considered as well. Migration of molecular ions and vacancies is modelled by the cNEB method. Structural and electronic properties are calculated and analyzed.

M.P3.26
16:30
Authors : A.I. Popov (1), I. Makarenko (2), E.A. Kotomin (1,3)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga, Latvia, (2) Kryvyi Rih State Pedagogical University, Gagarina Avenue, 54, Kryvyi Rih, Ukraine, (3) Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart, Germany

Resume : The self-trapped hole polarons (called also Vk centres) where a hole is shared by two nearest halogens, X2-) are very common color centers created in alkali halides and alkaline-earth halides under all kinds of irradiation (UV light, electrons, gamma rays, neutrons, heavy swift ions). The hole polarons start to migrate and recombine above certain critical temperatures. Their thermally induced decay has been observed by different experimental techniques in almost all alkali halides, as well as in some halides and more complex halides, such as perovskite halides, ammonium halides, halide sodalites etc [1] . In this report, we review and analyse the self-trapped hole center migration temperatures for a series of metal iodides, such as SrI2, CaI2 and CdI2, as a function of halogen-halogen distance in a regular crystalline lattice as well as of halogen-halogen distance in isolated molecular ions. [1] Popov, A. I., Kotomin, E. A., & Maier, J. (2017). Solid State Ionics, 302, 3-6.

M.P3.27
16:30
Authors : A.I. Popov(1), V. Savchyn(2), C. Balasubramanian(3), O.I. Aksimentyeva(4), E. Elsts(1), A. Moskina(1), L. Myasnikova(5), A. Barmina(5), N. Zhanturina(5), S. Sagimbaeva(5), D. Sergeyev(5), K. Shunkeyev(5)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Latvia; (2) Ivan Franko National University of Lviv, 79017 Lviv, Ukraine; (3) Institute for Plasma Research, Bhat, Gandhinagar, 382 044. India; (4) Zhubanov Aktobe Regional State University, Aktobe, Kazakhstan; e-mail: eelsts@cfi.lu.lv

Resume : Nanostructures of Aluminium Nitride (AlN) - nanotubes, nanowires and nanoparticles have been successfully synthesised by using a high temperature, highly non-equilibrium DC arc plasma method and investigated with different spectroscopy methods, including XANES, FTIR, neutron powder diffraction and inelastic neutron scattering [1-3]. Here we report the results of the cathodoluminescence studies of the AlN nanotubes and nanoparticles, which have been measured between 80 K and room temperature (RT) under electron irradition with 10 keV energy. Low-temperature CL spectra of nanostructured AlN have been compared with those of the commercially available AlN powder. The significant difference between emission spectra of the three investigated samples has been established. Commercial AlN has been found to emit a band peaked at 3.47 eV which is commonly ascribed to oxygen impurities. Emission of the AlN nanoparticles is centered around 3.66 eV while CL spectrum of AlN nanotubes show complex character with at least three peaks at 2.2, 3.0 and 3.5 eV in the photon energy range of 1.8 - 3.8 eV. CL intensity of the nanostructured samples has been found to decrease significantly at RT, most probably due to a combination of non-irradiative relaxations at the surface, electron-phonon interactions and the reabsorption of the emitted light. CL of AlN-nanotube/CsI-scintillator composites has been also studied. Energy transfer via luminescence emission from CsI scintillator to AlN nanotube is demonstrated. Luminescence properties AlN nanotube/polymer composites were also studied and compared with those obtained for AlN nanotubes and nanoparticles. References [1] Balasubramanian C., et al. Journal of Physics: Condensed Matter 18 (2006): S2095. [2] Bellucci S., Popov A.I. et al. Radiation Measurements 42 (2007): 708-711. [3] Bellucci S., Balasubramanian C., Ivanov A., Popov A., Schober H. J. Neutron Research, 14(2006); 287-291.

M.P3.28
16:30
Authors : Korolev, D.S.(1), Nikolskaya, A.A.*(1), Tereschenko, A.N.(2), Mikhaylov, A.N.(1), Belov, A.I.(1), Tetelbaum, D.I.(1)
Affiliations : (1) Lobachevsky University, Nizhny Novgorod 603950, Russia (2) Institute of Solid State Physics RAS, Chernogolovka 142432, Russia

Resume : The use of silicon in optoelectronic devices is significantly limited by the low intensity of its luminescence due to indirect energy structure of silicon. One of the possible ways to solve this problem may be to use dislocation-related luminescence, one of the main light-emitting lines of which D1 has luminescence at ~ 1.5 mkm. In this work, the luminescent properties of dislocation structures created in silicon during ion implantation and subsequent annealing is studied. The dependence of the intensity and its temperature dependence for the D1 line upon variation of the initial substrate (type of conductivity and impurity concentration), irradiation regimes (type of ions, energy and dose) and annealing conditions (temperature, duration and annealing atmosphere) is discussed. Particular attention is paid to the effect of boron (both as pristine impurity and additionally implanted) on the luminescent properties of the studied samples. The research is supported by the fellowship of the President of the Russian Federation (SP-1147.2018.3).

M.P3.29
16:30
Authors : L.L. Rusevich, G. Zvejnieks, E.A. Kotomin
Affiliations : Institute of Solid State Physics, University of Latvia, Riga

Resume : Modern progress in material engineering results in new complex oxide materials with improved ferroelectric and piezoelectric properties. The ability of the ABO3 perovskite structures (e.g., BaTiO3 — BTO) to accept isovalent dopants on both A- and B-sites is the promising way to enhancement of the electromechanical properties of lead-free materials. Our recent calculations show that stoichiometric Ba(1-x)Sr(x)TiO3 (BSTO) and Ba(1-x)Ca(x)TiO3 (BCTO) solid solutions exhibit significantly enhanced piezoelectric properties, in a comparison with a pure BTO [1–3]. However, perovskites reveal often considerable oxygen non-stoichiometry. In this work, we presented the results of first-principles computations and local structural analysis for stoichiometric and non-stoichiometric (oxygen vacancies) BSTO and BCTO perovskite solid solutions. Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals (LCAO) approximation, using PBE0 and B1WC advanced hybrid functionals of the density-functional-theory. Different chemical compositions of solid solutions are considered by means of supercell calculations. Both Sr and Ca off-centering within the dodecahedra and the Ti atom displacement within the TiO6 octahedra, as well as change of local atomic structure under stress (compression and tension), are studied. The relation of these structural distortions with electromechanical properties of solid solutions is discussed. [1] L.L. Rusevich, G. Zvejnieks, A. Erba, R. Dovesi, E.A. Kotomin, J. Phys. Chem. A 2017, 121, 9409. [2] L.L. Rusevich, G. Zvejnieks, E.A. Kotomin, M. Maček Kržmanc, A. Meden, Š. Kunej, I.D. Vlaicu, J. Phys. Chem. C 2019, 123, 2031. [3] L.L. Rusevich, G. Zvejnieks, E.A. Kotomin, Solid State Ionics 2019, 337, 76.

M.P3.30
16:30
Authors : Taifeng Liu
Affiliations : 1.National & Local Joint Engineering Research Center for Applied Technology of Hybrid Nanomaterials, Henan University, Kaifeng, 475004, China. 2. Kathleen Lonsdale Materials Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.

Resume : We present mesoscale characterization of carrier transport in W/Mo-doped ms-BiVO4 (BVO) to supplement our earlier study of electron and hole transport in bulk BVO. The mesoscale kinetic Monte Carlo (KMC) approach, supported by first principles-determined electron and hole hopping rates, captures the complex dynamics of electron carriers arising from light absorption and from metal doping. The computations and simulations support the observation that, for the doping level used in experiment, doping atoms do not affect significantly the transport dynamics of the charge carriers compared to stoichiometric BVO. W/Mo doping increases the electron carrier concentration and consequently the electrode conductivity. We used a density functional theory DFT + U method to characterize the electronic structure of doped BVO. Each W and Mo atom brings one more valence electron than a V atom. These excess electrons are mobile. We adopted the theories and methods of our earlier investigations on BVO. The DFT + U theory affords an accurate description of small electron polarons with electrons localized on W or Mo or V, as well as of the hopping barriers from W/Mo-to-V or V-to-V. Calculations on a (331) supercell of W/Mo-doped ms-BVO indicate that the excess electron from W or Mo does not reside on the doping atom. There is a shallow interaction region around the doping atom where the excess electron localized on a V atom is more stable than when localized on the doping atom and slightly more stable than when the excess electron is localized far away from the doping atom. This region is two nearest V atom-wide for W and three nearest atom-wide for Mo. The depths of these stabilization regions are very small, about -0.65 kBT (at 300 K) for W and about -0.73 kBT for Mo. Calculated V to -V hopping barriers in the doped material are little affected within the region and not affected outside the region. Using our recently developed lattice-based kinetic Monte Carlo code adapted to account for doping atoms and their energy stabilization regions, we calculated the diffusivity of electrons for carrier density relevant to experiment as well as the conductivity. The stabilization regions have little effect on the diffusivity compared to the stoichiometric system because of the smallness of the stabilization. The diffusivity is found to decrease slightly with an increasing number of carriers, but the conductivity of a system with electron polarons arising from doping together with light absorption increases compared to that of the un-doped system. This work will set the foundation to study electron transport in gradient (W/Mo)-doped systems and other mixed phase systems.

M.P3.31
16:30
Authors : Sanjeev Kumar, Jyoti Shakya, Tanuja Mohanty
Affiliations : School of Physical Sciences, Jawaharlal Nehru University, New Delhi, India-110067

Resume : Layered transition metal dichalcogenides like MoS2 offers excellent alternative for development of novel opto-electronic devices beyond graphene family. MoS2 has excellent mechanical, thermal and chemical properties and finds applications in transistors, batteries, photodetectors, catalysts and gas sensors. Tailoring the surface electronic properties of MoS2 through defects induced strain is of great importance for its wide-range applicability in flexible electronics. In this work, correlation between defects induced strain and work function of MoS2 has been studied after swift heavy ion (SHI) irradiation. MoS2 is an indirect band gap (1.2 eV) semiconductor in bulk form and becomes direct band gap (1.9 eV) semiconductor when reduced dimensionally to monolayer due to quantum effects at nano-scale. The layered structure of MoS2 crystal has Mo atoms sandwiched between two S atoms. Its in-plane atoms are covalently bonded while out-of-plane atoms are bonded through weak van der Waal force. This plane-dependent nature of bonding makes exfoliation of MoS2 layer possible through weakening of inter-layer van der Waal force by mechanical or chemical exfoliation methods which yields layered MoS2 nanosheets. SHI offers controlled way of introduction of defects in terms of number, density and distribution in the target material and deposits its energy mainly through dense electronic excitation through inelastic collisions. In this work MoS2 nanosheets were exfoliated by sono-chemical exfoliation method in organic solvent DMF. These nanosheets were then irradiated by 100 MeV Silver (Ag) ions at different fluences in a 16 MV Pelletron accelerator. Pristine as well as irradiated MoS2 nanosheets were characterised by X-ray diffraction, FESEM and TEM facilities to investigate the changes in the structural, morphological and crystalline properties. The modifications in the optical and phononic vibrations were analysed by Raman spectroscopy. The change in the surface electronic properties in terms of work function modulation has been explored using scanning Kelvin microscope. The results obtained after these characterizations indicate controlled introduction of defects in the MoS2 nanosheets by SHI irradiation. MoS2 nanosheets and latent tracks are clearly visible in the FESEM images. MoS2 crystal planes and high resolution image of latent tracks are crystal clear in the TEM images. XRD results show complete amorphisation of latent tracks at higher fluence. Raman spectroscopic features of MoS2 phonon modes are clear indication of few layer nanosheets. The defects induced peak in Raman spectroscopy is detected in the irradiated MoS2 and its intensity increases with increasing fluence showing increase in the number of defects. From the shifting of its in-plane (E12g) and out-of-plane (A1g) modes in Raman spectra, the presence of in-plane and out-of-plane tensile strain in the MoS2 nanosheets can be inferred directly. The defects generates systematic introduction of strain, both in-plane and out-of-plane strain, in the MoS2 lattice. In-plane tensile strain increases systematically with the fluence but out-of-plane tensile strain gets relaxed at higher fluences. The difference in the fluence dependent behaviour of in-plane and out-of-plane strain on irradiation induced defects can be explained in terms of nature of Mo-S bond along the basal and the perpendicular plane. Work function measurement in terms of contact potential difference using scanning Kelvin probe microscope demonstrate linear dependence on the in-plane strain. The tensile strain in the basal plane of MoS2 moves the atom farther apart from one another and thus reducing the orbital overlap. In this scenario, the location of valence band maximum moves from K-point to Г-point under crystal stretching and attains more symmetrical shape. This phenomenon lowers the valence bandwidth and Fermi level as well, thus increasing the work function of MoS2. This study provides novel route towards tuning the surface electronic properties of MoS2 nanosheets by strain or defect engineering using SHI irradiation. In addition, it also offers unique opportunity to study the richness of fundamental physics involved at the nano-scale.

M.P3.32
16:30
Authors : H. Klym (1), A. Ingram (2), I. Karbovnyk (3), A. Luchechko (3), A.I. Popov (4)
Affiliations : (1) Lviv Polytechnic National University, Lviv, Ukraine (2) Opole University of Technology, Opole, Poland (3) Ivan Franko National University of Lviv, Lviv, Ukraine (4) Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : The BaGa2O4 ceramics are materials for secondary electron emission coatings in plasma display panels, for proton ceramic fuel cells, etc. Doping of BaGa2O4 ceramics by rare-earth ions results in modification of their structural properties and results in formation of defects near grain boundaries. In this work we analyzed transformation of defect-related free volumes formed by addition phases near grain boundaries of ceramics. Samples of BaGa2O4 ceramics were obtained by solid-state reaction method from BaCO3 and Ga2O3 components with purity of 99.99%. Powders with 0, 1, 3 and 4 mol.% of Eu2O3 (99.99%) were mixed in an agate mortar for 6 h with further pressing in a steel mold. Prepared pellets were annealed at 1200 ºC for 12 h in air. After that, the annealing of ceramic samples was carried out at 1300 ºC for 4h. It is shown that un-doped BaGa2O4 ceramics contain three phase, samples with 3 and 4 mol.% of Eu2O3 are two-phases (BaGa2O4 and Eu3GaO6 phases), while BaGa2O4 ceramics with 1 mol.% of Eu2O3 contain only one (Ba,Eu)Ga2O4 phase on own structural type. Defect-related free volume and nanopores were investigated by positron annihilation lifetime spectroscopy method using three- and four component fitting procedures. It is established that amount of free volumes correlates with addition phases near grain boundaries.

M.P3.33
16:30
Authors : H. Klym (1), Yu. Kostiv (1), A. Ingram (2), I. Karbovnyk (3), A.I. Popov (4)
Affiliations : (1) Lviv Polytechnic National University, Lviv, Ukraine (2) Opole University of Technology, Opole, Poland (3) Ivan Franko National University of Lviv, Lviv, Ukraine (4) Institute of Solid State Physics, University of Latvia, Riga, Latvia

Resume : The Cu0.1Ni0.8Co0.2Mn1.9O4 ceramics are known materials for negative temperature coefficient thermistors, in-rush current limiters, etc. Typically, structural properties of such materials re studied using different traditional method of structural characterizations. The quantity of the additional defect-related phase and its distribution in bulk and on the surface of ceramics are influenced by temperature-time sintering regimes. It is established that the amount of additional NiO phase in these ceramics extracted during sintering play a decisive role. The process of monolitization from the position of evolution of grain-pore structure was studied in these ceramics using positron annihilation lifetime spectroscopy within two-component fitting procedures. The NiO phase results in transformation of free-volume defects in the inner structure of ceramics. To study free volumes formed by NiO and nanopores in Cu0.1Ni0.8Co0.2Mn1.9O4 ceramics three-component fitting procedures and using positron-positronium trapping algorithm was used this work.

M.P3.34
16:30
Authors : Z. Azimi1, H.H. Tan1, C. Jagadish1, J. Wong-Leung1
Affiliations : 1Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 2601, Australia

Resume : The possibility of designing composite Gallium-Arsenide (GaAs) nanowires structures via bottom-up methods has attracted significant interest for the engineering of future optoelectronic devices [1]. The crystal structure and the stacking fault density of GaAs nanowires largely determine their optoelectronic properties [2]. Here, we present an investigation of the structural and optical properties of GaAs nanowires. GaAs nanowires were grown by metal-organic vapour phase epitaxy (MOCVD) on GaAs (111)B substrates initially patterned using selected area epitaxy (SAE). Transmission electron microscopy (TEM) shows that GaAs nanowires have a zinc blende (ZB) structure with a varying twin defect density (TDs) along the nanowire’s length. The average local twin defect density (ntdd), computed for a section length of 1 µm along the NW’s axis, decreases from 110 to 13 per micrometer from the base to the tip of the NW. To correlate the GaAs NW crystal structure to its electronic band structure, cathodoluminescence (CL) and time resolved photoluminescence measurements were done at room temperature. The CL intensity increases by 14 times from the bottom to the NW’s tip, while the CL peak position shifted from 897 nm (1.382 eV) to 886 nm (1.399 eV). The CL peaks red-shift along the NWs vertical axis is tentatively attributed to type-II band alignment at the ZB-TD-ZB interfaces. The high surface recombination velocity of GaAs is a major issue for applications in optoelectronic devices. As a result, passivation of the nanowire surface is required for various applications such as lasing. Here, however, we demonstrate that when sufficient nanowire’s length and optimal structural properties are obtained, pure unpassivated GaAs nanowires can achieve low-temperature lasing. This provides insights toward the engineering of GaAs NW for applications in optoelectronic devices. [1] B. Ketterer, M. Heiss, E. Uccelli, J. Arbiol, and A. Fontcuberta I Morral, ‘Untangling the electronic band structure of wurtzite GaAs nanowires by resonant Raman spectroscopy’, ACS Nano, vol. 5, no. 9, pp. 7585–7592, 2011. [2] R. E. Algra et al., ‘Twinning superlattices in indium phosphide nanowires’, Nature, vol. 456, no. 7220, pp. 369–372, 2008.

M.P3.35
16:30
Authors : A.I. Popov (1), K. Kumarbekov (2), I. Manika (1),A.T. Akilbekov (1), A.K. Dauletbekova (1), M. Zdorovets (1), Zh.T. Karipbayev (1)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, 8 Kengaraga st., Riga, Latvia; (2) Eurasian National University, 2, Satpayev Str., 010008 Astana, Kazakhstan; (3) Tomsk State University of Architecture and Building, 2 Solyanaya Sq., 634003 Tomsk, Russia; National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk, Russia;

Resume : Garnet single crystals, in particular, gadolinium gallium garnet Gd3Ga5O12 (GGG), are one of the common devices of quantum electronics. When alloyed with rare-earth ions, they are phosphors and scintillators. Garnet single crystals, in particular, gadolinium gallium garnet Gd3Ga5O12 (GGG), are one of the common devices of quantum electronics. By doping rare-earth ions are promising phosphors and scintillators. GGG single crystals are transparent in a wide range, the band gap is estimated at 5.66 eV, they have a high refractive index, chemical inertness and are characterized by high radiation resistance. To date, the radiative processes and nature of radiation-induced defects has not yet been clarified. This is due to the low efficiency of defect formation in GGG. Here we show studies of the micromechanical properties of GGG single crystals grown by the Czochralski method upon irradiation with ions of energy irradiated with 150 MeV Kr ions at fluences 1013 and 1014 ions / cm2. Comparison of the depth behavior of hardness and calculated energy loss leads to conclusion that ion-induced modifications of structure and hardness are ensured by electronic energy loss. The threshold energy loss from data Fig.1 is about 6-7 keV/nm. The effect at given fluences reaches a plateau at H/H0 about 65 %. At the highest fluence (1013 Kr/cm2) the width of softened zone approaches the thickness of irradiated zone. Amorphization is accompanied by the increase of volume. AFM images show a corresponding surface step.

M.P3.36
16:30
Authors : Jun Chen, Gyeonghee Ryu, Sapna Sinha, Angus Kirkland, Jamie Warner*
Affiliations : Department of Materials, University of Oxford, United Kingdom

Resume : Structural imperfections of two dimensional (2D) crystals such as point vacancies, line defects and grain boundaries have considerable impacts on their chemical-physical properties. Here we study the atomic structure and dynamics of defects and grain boundaries (GBs) in monolayer Pd2Se3 using annular dark field scanning transmission electron microscopy (ADF-STEM). The Pd2Se3 monolayers are reproducibly created by thermally induced phase transformation of few-layered PdSe2 films in an in-situ heating holder in the TEM to promote Se loss. A variety of point vacancies, one-dimensional defects, grain boundaries (e.g. 90° GBs in Fig. 1) and defect ring complexes are directly observed in monolayer Pd2Se3, which show a series of dynamics triggered by electron beam. High mobility of vacancies leads to self-healing of point vacancies by migration to the edge and subsequent edge etching under beam irradiation. Specific defects for Pd2Se3 are stabilized by the formation of Se−Se bonds, which can shift in a staggered way to buffer strain, forming a wave-like one-dimensional defect. Bond rotations are observed and play an important role in defect and grain boundary dynamics in Pd2Se3. The GBs form in a meandering pathway and migrate by a sequence of Se−Se bond rotations without large scale vacancy formation. In the GB corners and tilted GBs, other highly symmetric vacancy defects also occur to adapt to the orientation change. These results give atomic level insights into the defects and grain boundaries in Pd2Se3 2D monolayers.

M.P3.37
18:30 AWARD CEREMONY followed by SOCIAL EVENT    
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08:45 PLENARY SESSION 3    
09:45 Coffee break    
 
Nanomechanics and grain boundaries : Svetlana Neretina
10:00
Authors : A. Sharma, J. Amodeo, N. Gazit, E. Rabkin
Affiliations : A. Sharma, N. Gazit, E. Rabkin: Department of Materials Science and Engineering, Technion – Israel Institute of Technology, 3200003 Haifa, Israel; J. Amodeo: Université de Lyon, INSA-Lyon, MATEIS, UMR 5510 CNRS, 69621 Villeurbanne, France

Resume : We review recent experimental data on compression behavior of single crystalline metal nanoparticles produced by solid state dewetting technique and show that they deform elastically up to very high level of stresses approaching the theoretical shear strength of respective material [1-2]. The following catastrophic plastic collapse is characterized by multiple dislocation nucleation events in otherwise pristine nanoparticles. Then, we show that bicrystalline Ag-Au alloy nanoparticles yield plastically at much lower stresses than their single crystalline counterparts. This is related to the heterogeneous nucleation of new dislocations at the grain boundary. Moreover, depositing an ultrathin (15 nm) nanocrystalline overlayer of Au on single crystalline Ag particles of hundreds of nanometers in diameter changes their deformation mode from that characteristic for single crystalline nanoparticles to that of bicrystalline ones, characterized by much lower values of flow stress. Thus, paradoxically, adding more load-bearing material to the particles by coating them with a Au overlayer drastically decreases their strength. This behavior is confirmed by molecular dynamics nanocompression simulations [3, 4]. Indeed, the mechanics of single crystalline core – polycrystalline shell Ag-Au nanoparticles under compression is investigated and compared to single crystalline samples. The results confirm the important role played by dislocations nucleation in the nanocrystalline shell prior to the crystalline core. [1] A. Sharma et al., Nature Commun. 9 (2018) 4102 [2] A. Sharma et al., Adv. Funct. Mater. 29 (2019) 1807554 [3] J. Amodeo and K. Lizoul, Mater. Design 135 (2017) 223-231 [4] A. Goryaeva et al., Phys. Rev. Mat. 3 (2019) 033606

M.VIII.1
10:30
Authors : Rettenmaier, K.(1), Zickler, G.A. (1), Redhammer, G.J. (1), Anta, J.A. (2) & Berger, T.* (1).
Affiliations : (1) University of Salzburg, Austria (2) University Pablo de Olavide de Sevilla, Spain * lead presenter

Resume : Materials based on metal oxide nanocrystal networks are essential for many applications ranging from sensors to photovoltaics and photocatalysis. [1,2] In many of these applications electron transport through the nanocrystal network governs the material or device performance and is therefore subject to study and optimization. A sequence of chemical vapor synthesis and thermal annealing in defined gas atmospheres was used to prepare phase-pure anatase TiO2 nanocrystal powders (median particle diameter: 15 nm) featuring clean surfaces. Random networks of these nanocrystals were immobilized from aqueous dispersions onto conducting substrates and are introduced as model systems for electronic conductivity studies. Particle-particle contacts were generated upon thermal annealing while preserving the structural properties of the nanoparticle films. The distribution of electrochemically active electronic states as well as the dependence of the electronic conductivity on the Fermi level position in the semiconductor films was studied in aqueous electrolytes in situ using electrochemical methods. Based on our results we introduce a qualitative model, which highlights the detrimental impact of electron traps located on particle-particle interfaces on the electronic conductivity in random nanoparticle networks. [3] [1] Bai, Y. et al. Chem. Rev. 2014, 114, 10095. [2] Schneider, J. et al. Chem. Rev. 2014, 114, 9919. [3] Rettenmaier, K. et al. ACS Appl. Mater. Interfaces 2019, 11, 39859.

M.VIII.2
10:45
Authors : J. Villafuerte,1,2 E. Sarigiannidou,1 F. Donatini,2 J. Kioseoglou,3 O. Chaix-Pluchery,1 T. Cossuet,1 A.M. Lord,4 E. Appert,1 J. Pernot,2,5 and V. Consonni.1*
Affiliations : 1 Univ. Grenoble Alpes, CNRS, Grenoble INP, LMGP, F-38000 Grenoble, France 2 Univ. Grenoble Alpes, CNRS, Institut NEEL, F-38042 Grenoble, France 3 Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece 4 Center for Nanohealth, College of Engineering, University of Swansea, Singleton Park, SA2 8PP United Kingdom 5 Institut Universitaire de France, 103 Boulevard Saint-Michel, F-75005 Paris, France

Resume : ZnO nanowires (NWs) are of high interest as building blocks in a vast number of devices and their formation in aqueous solution is typically achieved by the chemical bath deposition (CBD) technique. Most of the efforts have so far been dedicated to optimizing the morphology of un-doped ZnO NWs grown by CBD, but the nature of intrinsic/extrinsic point defects [1] in their center, along with their correlated optical/electrical properties are still unknown, to a large extent, despite its primary importance. In this context, four-point probe resistivity as well as low-temperature cathodoluminescence and Raman scattering measurements are performed to determine the physical properties of ZnO NWs grown by CBD under standard conditions using zinc nitrate and hexamethylenetetramine. It is shown that ZnO NWs exhibit a high electrical conductivity originating from the massive incorporation of hydrogen in different forms [2], which are further investigated by density-functional theory calculations [3]. These findings show the relevance of considering hydrogen as an important defect to control and tune the optical/electrical properties of ZnO NWs grown by CBD for their integration into nanoscale devices. [1] A. Janotti and C.G. Van de Walle, Reports on Progress in Physics 72, 126501 (2000) [2] T. Cossuet et al. The Journal of Physical Chemistry C 122, 22767 (2018) [3] J. Villafuerte et al. “Zinc vacancy – hydrogen complexes as major defects in ZnO nanowires grown by chemical bath deposition” submitted (2020)

M.VIII.3
11:00
Authors : Ricca, C.*(1), Aschauer, U.(1)
Affiliations : (1)Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials MARVEL, University of Bern, CH-3012 Bern, Switzerland

Resume : A complex interplay between magnetism, polarization, strain, and stoichiometry is responsible for the functional properties of transition metal oxides. Furthermore, in materials with a cooperative Jahn-Teller distortion, the orbital order can also couple to the defect chemistry and induce novel material properties, as we illustrate through the study of oxygen-deficient LaMnO3 (LMO). At low temperatures, LMO is an insulating A-type antiferromagnet due to the Jahn-Teller distortion that splits the eg orbitals of the high-spin Mn3+ ions, resulting in a distorted orthorhombic perovskite structure with alternating long, short, and intermediate Mn-O bond lengths. Our DFT+U calculations show that, as a result of these peculiarities, relaxations around an oxygen vacancy (VO) in LMO depend on which type of Mn-O bond is broken, affecting the d-orbital energies and leading to an asymmetric and hence polar localization of the excess electrons with respect to the defect. This behavior is different compared to other manganites, like SrMnO3 (where the two extra electrons reduce the Mn sites adjacent to the vacancy), and can be tuned through strain. Indeed, isostatic and epitaxial strain affect the Mn-O bond lengths and orbital order and can consequently influence the charge localization and polarity.

M.VIII.4
11:15
Authors : Petzold, S. (1), Zintler, A. (1), Eilhardt, R. (1), Piros, E. (1), Kaiser, N. (1), Vogel, T. (1), Major, M. (1), McKenna, K. P. (2), Molina-Luna, L. (1), & Alff, L.*(1)
Affiliations : (1) Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt, Germany (2) Department of Physics, The University of York, York YO10 5DD, United Kingdom

Resume : A model device based on an epitaxial stack combination of titanium nitride (111) and monoclinic hafnia (11-1) was grown onto a c-cut Al2O3-substrate to target the role of grain boundaries in resistive switching. The texture transfer results in 120 degree in-plane rotated m-HfO2 grains, and thus, in a defined subset of allowed grain boundary orientations of high symmetry. These engineered grain boundaries thread the whole dielectric layer, thereby providing predefined breakdown paths for electroforming-free resistive random access memory devices. Combining X-ray diffraction and scanning transmission electron microscopy (STEM) based localized automated crystal orientation mapping (ACOM), a nanoscale picture of crystal growth and grain boundary orientation was obtained. High-resolution STEM revealed low-energy grain boundaries with facing (-1-1-2) and (-121) surfaces. The uniform distribution of forming voltages below 2 V – within the operation regime – and the stable switching voltages indicate reduced intra- and device-to-device variation in grain boundary engineered hafnium oxide based random access memory devices [1]. [1] S. Petzold et al., Adv. Electron. Mater. 5, 1900484 (2019).

M.VIII.5
11:30
Authors : Sylvain Le Gall, Alexandra Levtchenko, Rudi Brüggemann, Jean- Paul Kleider
Affiliations : Group of Electrical Engineering of Paris (GeePs), CNRS, CentraleSupélec, Univ. Paris-Saclay, Sorbonne Université, 11 rue Joliot-Curie, Plateau de Moulon 91192 Gif-sur-Yvette, France.

Resume : Using planar conductance measurements, we have investigated a set of (p) a-Si:H/(i) a-Si:H/(n) c-Si heterostructures where the thickness of the (i) a-Si:H buffer layer is varied between 2 and 50 nm, well beyond the values used in heterojunction solar cells. From measurements performed at room temperature and using 1D analytical calculations and 2D electrical modeling, we could demonstrate that the deep defect density related to silicon dangling bonds in the (i) a-Si:H layer strongly increases from 1×1017 to 4×1018 cm-3 when the (i) a-Si:H layer thickness is decreased from 50 to 2 nm. This result was interpreted in terms of defect formation and dependence of the defect density upon the position of the Fermi level with respect to the valence band edge. Moreover, quantitative analysis in the framework of the defect-pool model demonstrates that the strong increase of defect density is also promoted by an increase in the width of the valence band tail in the thin (i) a-Si:H layer, suggesting that a very thin layer also suffers from increased disorder. We here extend the measurements and analyses to the temperature dependence of the planar conductance. These confirm the trend observed from room temperature measurements and also reveal features specific to the a-Si:H/c-Si interface. [1] A. Levtchenko et al., Phys. Status Solidi RRL 2019, 1900411

M.VIII.6
11:45
Authors : Kuan-Yu Chen, Zhen-Hui Wu,Chih-Chiang Yang, Ching-Chien Hsu, Yan-Kuin Su
Affiliations : Kuan-Yu Chen, Zhen-Hui Wu, and Yan-Kuin Su are affiliated with the Department of Electrical Engineering, Institute of Microelectronics, National Cheng Kung University, Tainan, Taiwan, and the Green Energy Technology Research Center, Department of Electrical Engineering, Kun Shan University, Tainan, Taiwan; Chih-Chiang Yang is affiliated with the Green Energy Technology Research Center, Department of Electrical Engineering, Kun Shan University, Yongkang, Taiwan; Ching-Chien Hsu is affiliated with the Department of Electrical Engineering, Institute of Microelectronics, National Cheng Kung University, Tainan, Taiwan.

Resume : For typical MgInO UV photodetector, oxygen vacancies play an important role in the oxide material. The number of oxygen vacancies could be as a donor in the thin film. In this work, we investigated the dependence of MgInO photodetector characteristics on the oxygen vacancies concentration ratio by precisely controlling the different oxygen flow in the RF sputter system. It is obvious that by inserting the oxygen flow gas, the oxygen vacancies can be suppressed. Consequently, the sample has higher oxygen vacancies defect show the higher responsivity due to high conductivity of thin film, however, the samples have lower oxygen vacancies defect exhibited a better rejection ratio. Our evaluation results show that the MgInO photodetector exhibited a higher UV-visible rejection ratio and excellent photoresponsivity. Based on this, the MgInO materials system could be applied to a phototransistor, which combines light detection and single magnification in one device, which toward integrated devices.

M.VIII.7
12:00 Lunch    
 
Nanomaterials - III : Janis Timochenko
14:00
Authors : A. Bouravleuv
Affiliations : 1. St.Petersburg Academic University RAS, St.Petersburg 194021, Russia 2. St Petersburg Electrotech Univ LETI, St Petersburg 197376, Russia 3. Inst Analyt Instrument. RAS, St Petersburg 190103, Russia

Resume : Nanoscale ferromagnetic semiconductor (FS) structures are one of the most promising objects for the control over spin interactions by means of different methods, e.g. electrical or optical, and as a result for the creation of new spintronic devices, such spin-LEDs. Usually FS layers grow at relatively low temperatures to avoid phase separations, but nanostructures seem to be formed at higher temperature range. We have elaborated the novel techniques for the MBE growth of (In,Mn)As quantum dots [1-3] at relatively high growth temperatures. (In,Mn)As quantum dots have been grown by molecular beam epitaxy using Mn-atom selective doping. The detailed investigation of the structures obtained demonstrates, that despite relatively high growth temperature, the (In,Mn)As quantum dot structures have a high crystalline quality. Based on (In,Mn)As quantum dots used as active layers, p-i-n diodes were created, which optoelectronic properties were investigated using both optical and electric pumping. References [1] A. Bouravleuv et al., Semiconductors, 47 (2013) 1037-1040. [2] A. Bouravleuv et al., Appl. Phys. Lett., 105 (2014), 232101. [3] A. Bouravleuv et al., Nanotechnology, 27 (2016) 425706.

M.IX.1
14:30
Authors : T. Schwab, M. Niedermaier, M. Bockstedte, P. Dolcet, J. Bernardi, S. Gross, O. Diwald
Affiliations : University of Salzburg; University of Salzburg; University of Salzburg; University of Padova; Vienna University of Technology; University of Padova; University of Salzburg

Resume : Stability and functional properties of nanocrystalline mixed metal oxides are sensitively dependent on defect chemistry and interfaces. Control over defect formation at the nanoscale in vapour phase grown non-equilibrium solids and defect evolution by annealing induced ion diffusion provides efficient means to achieve functional material properties, which significantly differ from their extended solid counterparts. Moreover, understanding the underlying transformation processes opens new pathways to ultimately achieve functional ceramics with tailored grain boundaries and intergranular regions. The present contribution discusses the transformation behaviour of diluted transition metals (Fe, Co) in MgO nanocrystals, which were synthesized by metallocene injection into the Mg combustion flame. Subsequent vacuum annealing of as-synthesized particle powders provides means to control impurity localization and to trigger phase separation in these non-equilibrium solids.[1] By combining structural characterization (XRD, TEM) with X-ray absorption and photoelectron spectroscopy investigations, we tracked valence state and local chemical environment changes of admixed transition metal ions inside the MgO based nanoparticles. Whereas Co-Mg-O nanoparticles exhibit a high thermal stability for Fe-Mg-O nanoparticles we obtained evidence for the formation of impurity-Mg vacancy complexes which ultimately undergo surface migration to enable magnesioferrite nucleation.[2,3] Differences in the behaviour between Co and Fe admixtures will be discussed and rationalized by means of ab initio calculations. [1] A. R. Gheisi et al., Part. Part. Syst. Char. 2017, 34, 1700109. [2] M. Niedermaier et al., J. Phys. Chem. C 2017, 121, 24292. [3] M. Niedermaier et al., J. Phys. Chem. C 2019, 42, 25991

M.IX.2
14:45
Authors : Xiangbin Cai, Kaiyun Chen, Xiang Gao, Mingzi Sun, Guanyu Liu, Bolong Huang, Junkai Deng, Jefferson Zhe Liu, Antonio Tricoli, Ning Wang, Christian Dwyer, Ye Zhu
Affiliations : Department of Physics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, China; Nanotechnology Research Laboratory, Research School of Engineering, Australian National University, Canberra, ACT 2601, Australia; Department of Applied Physics, Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, China; Department of Physics, Arizona State University, Tempe, Arizona 85287, USA; Department of Mechanical Engineering, The University of Melbourne, Parkville, Victoria, Australia;

Resume : Introducing foreign chemical species into well-defined composites is an art of defect engineering and materials design. In addition to general doping parameters like concentration and uniformity, the local dopant structures regulated by multi-body interactions may play an even more important role in the apparent physical and chemical properties when the dimension of host materials scales down. Here using 3at% Ce-doped Mn3O4 nanocrystals of <10 nm size as the model system, we will present various atomic configurations of Ce4+ dopant-atoms inside the charge-ordered Mn3O4 matrix, including isolated Ce4+ ions and CeO2 nanoclusters of different orientations, discovered by the electron energy-loss spectroscopic imaging in a scanning transmission electron microscope (STEM-EELS). We found that although Ce4+ ions can be intercalated into the Mn3O4 matrix by preferentially substituting Mn3+ sites and rearranged into nearly coherent CeO2 nanoclusters, the large lattice strain and possible charge unbalance make part of Ce4+ ions deviate from the Mn3+ columns and displaced into interstitial sites. The capability to resolve local dopant arrangements reliably will provide us with better understanding on the doping-induced changes of electronic structures and chemical properties, which in turn serves to the rational materials synthesis. (1) X. Cai, K. Chen, X. Gao, C. Xu, M. Sun, G. Liu, X. Guo, Y. Cai, B. Huang, J. Deng, Z. Liu, A. Tricoli, N. Wang, C. Dwyer and Y. Zhu, Revealing atomic structure and oxidation states of dopants in charge-ordered nanoparticles for migration-promoted oxygen exchange capacity, Chem. Mater. 2019, 31, 5769-5777. (2) X. Cai, X. Gao, G. Liu, Y. Cai, A. Tricoli, N. Wang, C. Dwyer and Y. Zhu, Pinpointing dopant-atoms by STEM-EELS, under preparation, 2020.

M.IX.3
15:00
Authors : Ramachandran Vasant Kumar
Affiliations : University of Cambridge, U.K.

Resume : Given the massive shifts facing the future energy-environment paradigm, it is pertinent to evaluate the centrality of energy nanomaterials within the evolving scenario in battery and fuel cells development for next generation. This paper will look into aspects of inducing defects in nano-materials in order to enhance performance of energy storage devices.

M.IX.4
15:30
Authors : C. Ricca1, I. Timrov2, M. Cococcioni2, N. Marzari2 and U. Aschauer1
Affiliations : 1. Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland; 2. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Resume : DFT calculations of defects in transition metal oxides often require advanced methods such as hybrid functionals to yield a reasonable description of the electronic structure. When properties of defects at dilute concentrations are desired, the - often incompatible - need for large supercells is added to the above functional requirement. We have recently established self-consistent, site-dependent DFT+U and DFT+U+V as promising approaches to address the challenge of simultaneously meeting these requirements. The minimal added cost of DFT+U(+V) compared to a semi-local functional enables the treatment of large supercells, yet the structural and electronic properties relevant for point-defect calculations agree well with hybrid-functionals. We ascribe this to both the self-consistent determination of the Hubbard parameters that leads to an internal consistency of results, as well as the site dependence, which for localized defect states captures chemical changes on multivalent ions around the defect. We will highlight the performance of the method for oxygen vacancies in the perovskite oxides SrTiO3 and SrMnO3. In the former self-consistent DFT+U+V leads to an electronic structure of oxygen vacancies that agrees well with that of hybrid functionals, which also translates to similar formation energies that agree well with experiment. In SrMnO3 the site dependence of Hubbard U significantly lowers defect formation energies and the critical epitaxial strain for magnetic phase transitions.

M.IX.5
15:45
Authors : Kurt Klauke [1], Bugra Kayaalp [1], Mattia Biesuz [2], Alessandro Iannaci [2], Siwon Lee [3], Massimiliano D'Arienzo [4], Vincenzo M. Sglavo [2], WooChul Jung [3], and Simone Mascotto[1]
Affiliations : [1] Institute of Inorganic and Applied Chemistry, University of Hamburg, Germany; [2] Department of Industrial Engineering, University of Trento, Italy; [3] Department of Materials Science and Engineering, Korean Advanced Institute of Science and Technology, Republic of Korea; [4] Department of Materials Science, University of Milan-Bicocca, Italy;

Resume : Confinement of charge carriers in nanoscopic systems has revealed to be an effective strategy to confer ceramic materials unconventional conductive properties by exploiting particle size effects and interfaces characteristics. Strontium titanate (SrTiO3) is a piezoelectric oxide that requires to be doped by acceptor redox species in order to acquire substantial chemical reactivity. In the present work, we show how chemically inert SrTiO3 and donor-doped SrTiO3 ceramics can be turned into active materials by improving the concentration and reactivity of the oxygen defect species using electric-field-assisted treatments [1,2]. The consolidation of hydrothermally prepared perovskite nanoparticles in presence of an electric field arrested the grain growth, retained the specific surface area and enhanced the concentration of Sr vacancies and O─ species. Moreover, the confinement of such ionic defects in mesoscopic particles contributed to a significant improvement of the charge carrier mobility. The effect of these electric-field-induced properties was tested with respect to the total catalytic oxidation of methane. Field-treated materials exhibited more than 95% of methane conversion at 800 °C, with performance over 3 times higher than for the conventionally treated material and other donor-doped perovskites. [1] K. Klauke, B. Kayaalp, M. Biesuz, A. Iannaci, V. M. Sglavo, M. D’Arienzo, S. Lee, S. Jongsu, W. Jung, S. Mascotto, ChemNanoMat 2019, 5, 948–956. [2] B. Kayaalp, K. Klauke, M. Biesuz, A. Iannaci, V. M. Sglavo, M. D’Arienzo, H. Noei, S. Lee, W. Jung, S. Mascotto, J. Phys. Chem. C 2019, 123, 16883–16892.

M.IX.6
16:00 Coffee break    
 
Theory - I : Nikolai Sobolev
16:30
Authors : Coutinho, J.*(1), Capan, I.(2), Markevich, V.P.(3), Peaker, A.R.(3)
Affiliations : (1) Department of Physics and I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal (2) Division of Materials Physics, Ruder Bošković Institute, Bijenićka 54, 10 000 Zagreb, Croatia (3) School of Electrical and Electronic Engineering and Photon Science Institute, University of Manchester, Manchester M13 9PL, United Kingdom

Resume : Density functional theory and deep level transient spectroscopy have played inseparable and decisive roles in the identification and understanding of carrier trapping in semiconductors. Important methodological advances were achieved in the last decade, both theoretically and experimentally, for instance in the quantum mechanical description of the interactions between the trapped carriers and the remaining electrons, or in the resolution of concurrent emissions with close emission rates. These allowed junction spectroscopy techniques, supported by insightful first-principles calculations, to come up with detailed electronic-scale models, even when signals were blurred by the presence of random fields like in crystalline alloys. In this paper we explain why the above methods combine so well, and along the way, we will tell a few successful stories, including how we found the workings of major carrier-life-time-limiting traps in SiC power devices, or the recent identification of the defect responsible for the light-induced degradation of the power conversion efficiency of Si solar cells.

M.X.1
17:00
Authors : A. Lappas (1,*), G. Antonaropoulos (1,2), K. Brintakis (1), M. Vasilakaki (3), K.N. Trohidou (3), V. Iannotti (4), G. Ausanio (4), A. Kostopoulou (1), M. Abeykoon (5), I.K. Robinson (6,7) and E.S. Bozin (6)
Affiliations : (1) Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas, Vassilika Vouton, 71110 Heraklion, Greece; (2) Department of Chemistry, University of Crete, Voutes, 71003 Heraklion, Greece; (3) Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos, 15310 Athens, Greece; (4) CNR-SPIN and Department of Physics "E. Pancini", University of Naples Federico II, Piazzale V. Tecchio 80, 80125 Naples, Italy; (5) Photon Sciences Division, National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, 11973 NY, USA; (6) Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973, USA; (7) London Centre for Nanotechnology, University College, London WC1E 6BT, UK.

Resume : The quest for nanoscale crystals that surpass the performance of a single magnetic core is motivated by the design-concept of controlling the spatial distribution of chemical composition within a single motif [1]. Here, we combine nanochemistry, detailed characterization and Monte Carlo simulations to explore the relation of size and shape on nanoscale surfaces and interfaces emerging in core-shell iron-oxide nanocrystals, while we also discuss those imperfections that assist magnetic properties relevant to nanobiotechnology [2]. Connecting compositional complexity and nanomagnetism allows us to gain insights on how controlled cation vacancy-induced disorder tailors physical properties, including exploitable thermal energy transfer for small-size magnetic nanocarriers. Synchrotron X-ray total scattering experiments corroborate our idea that size-dependent evolution of the metal-cation valence state, produces pinning defects which promote favorable magnetic exchange interactions at subcritical sizes (<10 nm), and importantly beyond the limitations of finite-size effects alone. We offer a description of atomic interaction effects and knowledge of the different length-scale mechanisms required to facilitate the performance of single-crystal nanoscale particles as functional nanoheaters. [1] J.-H. Lee et al., Nat. Nanotechnol. 6, 418, (2011). [2] A. Lappas et al., Phys. Rev. X 9, 041044 (2019).

M.X.2
17:15
Authors : Natsuhiko Yoshinaga(1,2), Satoru Tokuda(2)
Affiliations : (1) WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan; (2) MathAM-OIL, AIST, Sendai 980-8577, Japan

Resume : Partial differential equations (PDE) have been widely used to reproduce patterns in nature, and to give an insight on the mechanism underlying pattern formation. Despite a number of PDE models have been proposed, they rely on pre-request knowledge of physical laws and symmetries, and one has difficulties to develop a model to reproduce a given desired pattern. Here we present a method that estimates the PDE models reproducing given patterns based on the “order parameters”, that is, features considering symmetries of patterns. Our method successfully estimates parameters in a model as well as the best model to make the target pattern from the viewpoint of the inverse problems, especially Bayesian model selection. We apply our method two-dimensional and three-dimensional nontrivial patterns, namely quasi-crystal with twelve-fold symmetry and double gyroid structure reproduced by using a family of phase-field crystal models. Our method not only estimates the parameters to reproduce these patterns but gives an insight on the appropriate number of length scales hidden in the patterns.

M.X.3
17:30
Authors : Katerina E. Aifantis, Fei Shuang
Affiliations : University of Florida

Resume : Molecular dynamics simulation and gradient plasticity theory are used to investigate two classical interfaces in nanoscale: grain boundaries (GB) in body-centered cubic Fe bicrystal and Fe/graphene (Gr) interface in composites. Our simulations examine the interactions of dislocation plie-ups with different tilt and twist GBs, showing that the atomic structure at the GB changes during dislocation absorption. The initial GB static energy therefore cannot characterize interface strength, illustrating the need to introduce new mechanical interface energies, as put forth in interfacial gradient plasticity theory. Similar atomistic models were used to study the Gr orientation- and position- dependent strengthening effect in Fe/Gr composites, revealing three possible dislocation-Gr interaction mechanisms: transmission, reflection and gliding. Dislocation transmission can easily occur via Gr’s out-of-plane deformation while reflection is found to be the strongest strengthening mechanism. The detailed understanding of these dislocation-interface interactions may pave a new way to engineering materials in the sub-micron scales.

M.X.4
17:45
Authors : A.Platonenko, D. Gryaznov, E. K. Kotomin, A. Lushchik, V. Seeman, A. I. Popov
Affiliations : Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia

Resume : Spinel-structured magnesium aluminate (MgAl2O4) possesses high transparency from visible to infrared wavelength range, enhanced strength and high melting temperature, as well as excellent chemical stability and radiation resistance. Combination of these properties makes magnesium aluminate spinel very suitable for a number of technological applications, including elements of fusion and fission reactors, e.g. inert matrices for nuclear fuels, radiofrequency and optical windows for fusion reactors, where spinel exhibits a very high tolerance to irradiation with fast neutrons, due to efficient recombination of primary Frenkel defects – vacancies and interstitials. We have performed the density functional calculations (DFT) to obtain the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) [1]. The hybrid B3LYP functional calculations using large supercells of 448 atoms have demonstrated excellent results for not only bulk properties but also for the V-centres formation in MgAl2O4. Three types of V-centres have been considered and confirmed, namely V1, V2 and V22. The DFT calculations have revealed the atomic relaxation pattern and spin density around the hole-type defects that is suggested as an important complement to the experiments. Moreover, the calculated hyperfine coupling constants (HCCs) have been analyzed and compared with those from the measured EPR spectra. A good correspondence between the calculated and measured HCC values is discussed [2]. 1. A. Lushchik, S. Dolgov, E. Feldbach, A. I. Popov, E. Shablonin, V. Seeman, Nucl. Inst. Methods Phys. Res. B 435 (2018) 31-37. 2. A. Platonenko, D. Gryaznov, E. A. Kotomin, A. Lushchik, V. Seemanb, A. Popov, Nucl. Inst. Methods Phys. Res. B 464 (2020) 60-64.

M.X.5
18:00
Authors : J.X. Hu, J. Gou, M. Yang, G. J. Omar, J. Y. Tan, S. W. Zeng, Y. P. Liu, K. Han, Z. S. Lim, Z. Huang, A. T. S. Wee, A. Ariando
Affiliations : National University of Singapore

Resume : Disorder-induced linear magnetoresistance (MR) effect is technologically appealing, especially in the two-dimensional (2D) materials such as graphene, since it offers potential applications in magnetic sensors with nanoscale spatial resolution. Here, we report a room-temperature colossal MR of up to 5,000% at 9 T in terraced single-layer graphene. By laminating single-layer graphene on a terraced substrate, such as TiO2 terminated SrTiO3, we demonstrate a universal one order of magnitude enhancement in the MR compared to conventional single-layer graphene devices. Strikingly, a colossal MR of >1,000% was also achieved in the terraced graphene even at a high carrier density of ~1012 cm-2. Systematic studies of the MR of single-layer graphene on various oxide- and non-oxide-based terraced surfaces demonstrate that the terraced structure is the dominant factor driving the MR enhancement. Our results open a new route for tailoring the physical property of 2D materials by engineering the strain through a terraced substrate.

M.X.6
18:15
Authors : Julien Guénolé
Affiliations : LEM3, CNRS - Université de Lorraine, Metz, France

Resume : Interfaces such as grain boundaries and phase boundaries play a crucial role in the plastic deformation of materials. While the interaction between dislocations and grain boundaries has been studied for decades in simple cases, like low for angle grain boundary or with 2D approaches, realistic features of interfaces have been largely ignored. High angle non-symmetric grain boundaries, phase boundaries with complex intermetallic, segregated solute are among many degrees of freedom that can alter drastically the stabled model for interfacial plasticity. In this presentation, we will explore some possibilities offered by atomistic simulations based on semi-empirical potentials to shade lights on the plasticity at complex interfaces. Examples will include high-angle grain boundaries in FCC metal, complex phase boundary in HCP alloy and crystalline-amorphous interface in cubic-diamond nano-objects.

M.X.7
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Theory - II : Andrei Kanaev
08:45
Authors : A. Kampouris, K. Lappas, A. Konstantinidis and E.C. Aifantis
Affiliations : Laboratory of Mechanics and Materials, Polytechnic School, Aristotle University of Thessaloniki, GR-54124, Thessaloniki, Hellas

Resume : Although nanoindentation has been used for more than 40 years for calculating elastic constants (modulus and hardness) of materials at the nanoscale, the test still lacks a concrete theoretical framework. The main problems of the current conceptual framework pertaining nanoindentation include: the one-dimensional consideration of a three-dimensional problem, the calculation of elastic constants after strong local plasticity, and the dependence of the calculated elastic properties on the maximum penetration depth or maximum load. Another problem is that within the current theoretical framework the measurements acquired through the use of instruments of increasing accuracy, are theoretically interpreted by semi-empirical methods involving many assumptions. The proposed framework, in which nanoindentation is considered to be an “inhomogeneous compression” which is due to the tip pyramidal geometry (Berkovich, Vickers), tries to provide solutions to the aforementioned problems. In the proposed framework the effect of the tip geometry is modeled in order to be deducted from the calculation of the modulus of elasticity and hardness. Preliminary results in this direction indicate that the use of gradient theory can actually eliminate the effect of tip geometry by providing values for both the elastic modulus and hardness, independent of the maximum indentation depth or load, i.e. proving that the so-called indentation size effect (ISE) is just an artifact of the specific tip geometry.

M.XI.1
09:30
Authors : Abgaryan K.K.
Affiliations : Federal Research Center "Computer Science and Control" of the Russian Academy of Sciences

Resume : This paper presents a new multiscale computing technology for modeling metal oxide memristive structures with embedded defects used as the basic elements of a resistive memory cell. To study and simulate the patterns and parameters of memristive switching, a multiscale approach is used, in which the first principle quantum-mechanical modeling of the atomic-crystalline structure of metal oxide memrist materials is carried out at the level of the atomic structure, taking into account impurity and artificial structural defects (oxygen vacancies and others). As a result of the calculations, the electronic structure, the density of charge carriers (taking into account their spin polarization), energy zones are determined, data are generated to identify the potentials of interatomic and ion-atom interactions, which are transferred to the next level to model the dynamics of changes in the structural elements of a resistive memory cell using three-dimensional statistical modeling. This work was supported by the Russian Foundation for Basic Research, project No. 19-29-03051 mk.

M.XI.2
09:45 Coffee break    
 
Radiation Effects : Eugen Rabkin
10:15
Authors : Vladimir Pankratov
Affiliations : Institute of Solid State Physics, University of Latvia, Kengaraga iela 8, LV-1063 Riga, Latvia

Resume : Luminescence nanoparticles and nanomaterials (nanophosphors) are relevant in all applications as bulk luminescence materials. However, nanophosphors have found their most notable applications as luminescent markers in molecular biology and medical diagnosis and therapy. These range from non‐invasive in vivo whole‐body diagnosis to in vitro examination of individual organs or cells. It is well known that luminescence properties of nanophosphors suffers from surface defects of nanoparticles. In the current talk unique surface‐dependent properties have been reviewed in popular nanophosphors (Y3Al5O12:Ce; LaPO4:Ce,Tb; YVO4:Eu; ZnWO4; CaF2:Pr,Mn; etc.). The experimental results have been obtained by means of luminescence and VUV excitation spectroscopy technique utilizing synchrotron radiation excitations. The advantages of the experimental methods elaborated in two European synchrotron facilities at DESY (Hamburg, Germany) and MAX IV (Lund, Sweden) will be discussed in details. It is also demonstrated that size-dependent luminescence properties of nanophosphors are significant if the electron thermalization length or the length of free electron pass becomes larger than the size of nanoparticles. Both surface and size-dependent properties play a crucial role in energy transfer processes in nanophosphors.

M.XII.1
10:45
Authors : Aurélien Debelle1, Lionel Thomé1, Frédérico Garrido1, Isabelle Monnet2, William J. Weber3,4
Affiliations : 1. Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), Université Paris-Sud, CNRS/IN2P3, Université Paris-Saclay, 91405 Orsay, France 2. Centre de recherche sur les ions, les matériaux et la photonique, Normandie Université, ENSICAEN, UNICAEN, CEA, CNRS, CIMAP, 14000 Caen, France 3. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. 4. Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA

Resume : Ion/solid interactions applied to materials science represent a vast research field in which some questions remain to be elucidated. One typical example is the actual effect of energy deposition on the atomic network of materials. To address this topic, silicon carbide (SiC) is a semiconductor material that is perfectly suited. Indeed, it exhibits a subtle behavior with respect to irradiation-induced damage accumulation. In this work, we studied the effect of electronic energy deposition (Se) on defects created by nuclear collisions (Sn) with two approaches: (i) swift heavy ion (SHI) irradiation subsequent to low-energy irradiation (Sn+Se) and (ii) simultaneous electronic and nuclear energy deposition (Sn&Se). We used RBS/C to monitor the disorder level, along with TEM and Raman analyses. We tested the effect of (i) the irradiation temperature, (ii) the final low- and high-energy ion fluences and (iii) the high-to-low energy ion flux. Experimental data are complemented by MD calculations. Results show that the deposited electronic energy, irrespective of the irradiation sequence, does induce a decrease in the disorder level. This healing is ascribed to both a change in the defect structure and a decrease in the defect density. Changing the macroscopic temperature influences the recovery efficiency, as well as does the high-to-low energy ion flux ratio. Finally, a scenario for a general, two-step annealing mechanism, referred to as ionization-activated, thermally-assisted defect-annealing (IATADA) process is proposed [1]. This mechanism rationalizes the diverse descriptions reported so far in the literature. [1] A. Debelle, L. Thomé, I. Monnet, F. Garrido, O. H. Pakarinen, W. J. Weber, Phys. Rev. Mater. 3 (2019) 063609.

M.XII.2
11:00
Authors : Yu-Hsiang Hsueh. Ming-Yen Lu.*
Affiliations : National Tsing Hua University, Department of Material Science and Engineering

Resume : Silver nanowires (AgNWs) have drawn significant attention in transparent electrodes and interconnects of integrated circuit in recent years due to their extraordinary chemical stability and high electric conductivity. Generally, failure of the device caused by charge transport has severe influence on the lifetime of devices. This study aims to investigate the influences of planar defects in AgNWs on the electromigration. According to the TEM analysis, the AgNWs obtained from galvanic replacement are with high density of stacking faults, and the stacking faults tend to facet parallel to the {111} plane. In-situ TEM observation of electromigration in single crystal AgNWs reveals that compared to immediately breakdown of defect-free nanowires, defect-rich nanowires undergo longer lifetime due to presence of gradually necking at cathode site. The void formation in electromigration by surface diffusion firstly grows at [111]-Ag and then expand at [202]-Ag. The stacking faults faceting parallel to the {111} plane play an essential role to hinder the atom migration at void expansion stage. The results present the potential possibilities to prolong the lifetime of nanowires instead of adding capping layer or fabricating by complex procedure.

M.XII.3
11:15
Authors : Elias C. Aifantis
Affiliations : Aristotle University of Thessaloniki, Thessaloniki, 54124, Greece,

Resume : The talk reports recent progress on the topic of gradient interatomic potentials and their implications. It describes an effort that can generate new types of empirical potentials based on a gradient extension of classical ones used in multiscale simulations. The work is a collaborative effort between the Lab of Mechanics and Materials at the Aristotle University of Thessaloniki, the University of Florida at Gainesville and Liberty University at Lynchburg. The approach is a spring-off of the author’s internal length gradient (ILG) methodology on extending the classical laws of elasticity, plasticity, rheology and electrodynamics to include weakly nonlocal effects in the form of Laplacians of the respective constitutive variables. A most recent extension of the ILG framework has been explored through a generalization of Newton’s gravitational law. This generalization has enabled to revisit, within a simple engineering science treatment, various phenomena and configurations ranging from geological and planetary scales to atomic and elementary particle scales. References [1] E.C. Aifantis, A Concise Review of Gradient Models in Mechanics and Physics, Frontiers in Physics, 2020, 10.3389/fphy.2019.00239 [2] E.C. Aifantis, Internal length gradient (ILG) material mechanics across scales & disciplines, Adv. Appl. Mech. 49, 1-110 (2016) [3] K. E. Aifantis, private communication [4] M. Horstemeyer, private communication

M.XII.4
11:30
Authors : Nikolskaya, A.A.*, Korolev, D.S., Konakov, A.A., Mikhaylov, A.N., Belov, A.I., Marychev, M.O., Murtazin, R.I., Pavlov, D.A., Tetelbaum, D.I.
Affiliations : Lobachevsky University, Nizhny Novgorod 603950, Russia

Resume : Silicon optoelectronics is a rapidly developing field of research due to the demand in increased speed of signal transmission in integrated circuits. The main problem of creating such silicon-based circuits is the insufficient luminescence efficiency of cubic silicon (c-Si). To cope with this problem, hexagonal modifications of silicon can be used. In the present work, the possibility of synthesis of light-emitting inclusions of the hexagonal 9R phase (9R-Si) in c-Si substrates by ion irradiation of SiO2/Si system followed by high-temperature annealing has been demonstrated. It is assumed that the relaxation of mechanical stresses arisen upon ion implantation into SiO2 film (provided that the average projected range of ions is smaller than the film thickness) leads to the restructuring of atomic plane packing with the formation of 9R-Si modification during annealing. Such synthesized samples reveal the photoluminescence band at ~ 1235 nm, which corresponds in the photon energy to indirect interband transition in the 9R-Si band structure expected according to our calculation. The influence of 9R-Si synthesis conditions on the luminescent properties is studied and discussed. The work was supported by RFBR (Grant No. 18-32-20168-mol_a_ved).

M.XII.5
11:45
Authors : E. Elsts(1), V.Kuzovkov(1), E. Kotomin(1), S. Pazylbek(2), A.I. Popov(1)
Affiliations : (1) Institute of Solid State Physics, University of Latvia, Riga, Latvia; (2) South Kazakhstan State Pedagogical University, Shymkent, Kazakhstan E-mail: eelsts@cfi.lu.lv

Resume : Single crystals MgF2 are widely used for optical windows, lenses, polarizers, and as a host material for solid-state lasers, when doped by divalent impurities. Primary radiation defects in ionic solids consist of Frenkel defects-pairs of anion vacancies with trapped electrons (F-type centers) and interstitial ions [1]. Although absorption, EPR and luminescence investigations of F centres in the MgF2 single crystals have already been reported, the appropriate more or less clear understanding of the processes of their thermal annealing is still missing. Recently, using available experimental thermal annealing kinetics for the F centres in MgO and AI2O3, created by electron, neutron and heavy ion irradiations, it was shown that the interstitial migration energy strongly decreases with the radiation fluence [2,3] In this paper, we theoretically analyzed the available experimental kinetics of the F, F2-type center thermal transformation and annealing in a wide temperature range (300-1000 K). Published but not analyzed at that time an optical absorption spectra of MgF2 crystal after neutron irradiation with doses 7 x 10\17nf/cm2 (fast neutron, E>0.1MeV) in the Hydraulic Tube (360K irradiation) and 8 x 10\16nf/cm2 in the Low Temperature Loop (20K) [4] were carefully treated. Spectral peaks corresponding to F and F2 centres with different symmetries (F(D2h), F(C2h), F(C2v)) and metallic colloids were fitted by Gaussian functions. It was shown that the previously proposed phenomenological theory [2,3], which takes into account interstitial diffusion and recombination of interstitials with F3 centers, as well as their mutual sequential transformation with increasing temperature of three types of experimentally observed dimer centers, also perfectly describes a whole set of experimental data of neutron-irradiated MgF2. [1] V.M. Lisitsyn et al., Nucl. Inst. Meth. B. 374 (2016) 24-28. [2] N Kuzovkov et al., Nucl. Inst. Meth. B. 435 (2018) 79-82. [3] E. Kotomin et al., J. Phys. Chem. A. 122 (2017) 28-32. [4] M. Nakagawa et al., Radiat. Eff. Defect. 119 (1991) 663-668.

M.XII.6

Symposium organizers
Anatoli POPOVUniversity of Latvia

Institute of Solid State Physics, Kengaraga 8, Riga LV-1063; Latvia

+371 67187480
popov@latnet.lv
Flyura DJURABEKOVAUniversity of Helsinki

Helsinki Institute of Physics and Department of Physics, Pietari Kalmink. 2, 00014 Helsinki, Finland

+358 249 150084
flyura.djurabekova@helsinki.fi
Katerina E. AIFANTIS (Main)University of Florida

Mechanical and Aerospace Engineering, 1064 Center Drive, Gainesville FL 32611, USA

+1 352 392 6227
kaifantis@ufl.edu
Nikolai A. SOBOLEVUniversidade de Aveiro

Departamento de Física and I3N, Campus de Santiago, 3810-193 Aveiro, Portugal

+351 234 378117
sobolev@ua.pt