Vacancy defects in Ga2O3: First-principles calculations of electronic structure

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as the Center of Excellence is supported through the Framework Program for European universities Union Horizon 2020, H2020-WIDESPREAD-01?2016?2017-TeamingPhase2 under Grant Agreement No. 739508, CAMART2 project.First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2 O3 crystals. Hybrid exchange– correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga2 O3. Based on the results of our calcu-lations, we predict that an oxygen vacancy in β-Ga2 O3 is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga2 O3. On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga2 O3. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. Published under the CC BY 4.0 license.Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540); Latvian Council of Science via the Latvian National Research Program VPP-IZM-CERN-2020/1-0002 ; ERAF project 1.1.1.1/20/A/057; Latvian Council of Science No. LZP-2018/1-0214; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2

Ion track template technique for fabrication of ZnSe2O5 nanocrystals

The work was performed under the grant of the Ministry of Education and Science of the Republic of Kazakhstan AP05134367 and Latvian grant lzpZnSe2O5 nanocrystals with an orthorhombic structure were synthesized by electrochemical deposition into a-SiO2/n-Si ion track template formed by 200 MeV Xe ion irradiation with the fluence of 107 ions/cm2. The lattice parameters determined by the X-ray diffraction and calculated by the CRYSTAL computer program package are very close to each other. It was shown that ZnSe2O5 has a direct band gap of 2.8 eV at the Γ-point. In addition, the calculated charge distribution and chemical bonds show that the crystal has an ion-covalent nature. The photoluminescence excited by photons at 300 nm has a low intensity arising mainly due to zinc and oxygen vacancies.Ministry of Education and Science of the Republic of Kazakhstan AP05134367; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

Ab initio calculations of pure and Co+2-doped MgF2 crystals

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin state. In particular, the role of exact non-local exchange is emphasized for a proper reproduction of not only the band gap but also other MgF2 bulk properties. It allows us for reliable estimate of the dopant energy levels position in the band gap, and its comparison with the experimental data. Thus, the present ab initio calculations and experiment data demonstrate that the Co+2 ground state level lies at ≈2 eV above the valence band top.Kazakhstan Science Project № AP05134367; Latvian Council of Science project lzp-2018/1-0214; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

ITO Thin Films for Low-Resistance Gas Sensors

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540). The research was carried out with the support of a grant under the Decree of the Government of the Russian Federation No. 220 of 9 April 2010 (Agreement No. 075-15-2022-1132 of 1 July 2022). In addition, this research was partly performed at the Institute of Solid State Physics, University of Latvia (ISSP UL). ISSP UL, as the Centre of Excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.Indium tin oxide thin films were deposited by magnetron sputtering on ceramic aluminum nitride substrates and were annealed at temperatures of 500 °C and 600 °C. The structural, optical, electrically conductive and gas-sensitive properties of indium tin oxide thin films were studied. The possibility of developing sensors with low nominal resistance and relatively high sensitivity to gases was shown. The resistance of indium tin oxide thin films annealed at 500 °C in pure dry air did not exceed 350 Ohms and dropped by about 2 times when increasing the annealing temperature to 100 °C. Indium tin oxide thin films annealed at 500 °C were characterized by high sensitivity to gases. The maximum responses to 2000 ppm hydrogen, 1000 ppm ammonia and 100 ppm nitrogen dioxide for these films were 2.21 arbitrary units, 2.39 arbitrary units and 2.14 arbitrary units at operating temperatures of 400 °C, 350 °C and 350 °C, respectively. These films were characterized by short response and recovery times. The drift of indium tin oxide thin-film gas-sensitive characteristics during cyclic exposure to reducing gases did not exceed 1%. A qualitative model of the sensory effect is proposed. © 2022 by the authors. --//-- Published under the CC BY 4.0 license.Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540); ISSP UL, as the Centre of Excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2

Depth profiles of aggregate centers and nanodefects in LiF crystals irradiated with 34 MeV 84Kr, 56 MeV 40Ar and 12 MeV 12C ions

I. Manika, J. Maniks and R. Zabels acknowledge the national project IMIS2. A. Dauletbekova, A. Akilbekov, M. Zdorovets and A. Seitbayev acknowledge the GF AP05134257of Ministry of Education and Science the Republic of Kazakhstan.Depth profiles of nanohardness and photoluminescence of F2 and F3 + centers in LiF crystals irradiated with 12 MeV 12C, 56 MeV 40Ar and 34 MeV 84Kr ions at fluences 1010–1015 ions/cm2 have been studied using laser scanning confocal microscopy, dislocation etching and nanoindentation techniques. The room temperature irradiation experiments were performed at DC-60 cyclotron (Astana, Kazakhstan). It was found that the luminescence intensity profiles of aggregate color centers at low ion fluences correlate with electronic stopping profiles. The maximum intensity of aggregate center luminescence is observed at fluence around 1013 ions/cm2 and rapidly decreases with further increase of fluence. At the highest ion fluences, the luminescence signal is registered in the end-of-range area only. The depth profiles of nanohardness and chemical etching have shown remarkable ion-induced formation of dislocations and increase of hardness which in the major part of the ion range correlate with the depth profile of electronic energy loss. An exception is the end-of-range region where strong contribution of nuclear energy loss to hardening at high fluences is observed.IMIS2; Ministry of Education and Science the Republic of Kazakhstan GF AP05134257; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

Optical Characteristics of MgAl2O4 Single Crystals Irradiated by 220 MeV Xe Ions

The work was carried out within the framework of the grant project AR09259669 of the Ministry of Higher Education and Science of the Republic of Kazakhstan. A.K. thanks the Center for Collective Use Geoanalyst IGG Ural Branch RAS for obtaining Raman spectra of the surface layer. A.I.P. is also thankful for financial support from the Latvian Project ZP-2018/1-0214. In addition, A.I.P. is also thankful for financial support from the Latvian Project LZP-2018/1-0214. In addition, A.I.P. thanks the Institute of Solid State Physics, University of Latvia (ISSP UL). ISSP UL as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.In In this study, the optical properties of magnesium-aluminate spinel were examined after being irradiated with 220 MeV Xe ions. The research aimed to simulate the impact of nuclear fuel fission fragments on the material. The following measurements were taken during the experiments: transmission spectra in the IR region (190–7000) nm, optical absorption spectra in the range (1.2–6.5) eV, and Raman spectra were measured along the depth of ion penetration from the surface to 30 µm. A peak with a broad shape at approximately 5.3 eV can be observed in the optical absorption spectrum of irradiated spinel crystals. This band is linked to the electronic color centers of F+ and F. Meanwhile, the band with a maximum at ~(3–4) eV is attributed to hole color centers. Apart from the typical Raman modes of an unirradiated crystal, additional modes, A1g* (720 cm−1), and Eg* (385 cm−1), manifested mainly as an asymmetric shoulder of the main Eg mode, are also observed. In addition, the Raman spectroscopy method showed that the greatest disordering of crystallinity occurs in the near-surface layer up to 4 μm thick. At the same time, Raman scattering spectroscopy is sensitive to structural changes almost up to the simulated value of the modified layer, which is an excellent express method for certifying the structural properties of crystals modified by swift heavy ions. --//-- This is an open access article Akilbekov, A.; Kiryakov, A.; Baubekova, G.; Aralbayeva, G.; Dauletbekova, A.; Akylbekova, A.; Ospanova, Z.; Popov, A.I. Optical Characteristics of MgAl2O4 Single Crystals Irradiated by 220 MeV Xe Ions. Materials 2023, 16, 6414. https://doi.org/10.3390/ma16196414 published under the CC BY 4.0 licence.Ministry of Higher Education and Science of the Republic of Kazakhstan grant project AR09259669; Latvian Project ZP-2018/1-0214; the Institute of Solid State Physics, University of Latvia (ISSP UL). ISSP UL as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2

Raman Study of Polycrystalline Si3N4 Irradiated with Swift Heavy Ions

A depth-resolved Raman spectroscopy technique was used to study the residual stress profiles in polycrystalline silicon nitride that was irradiated with Xe (167 MeV, 1 × 1011 cm−2 ÷ 4.87 × 1013 cm−2) and Bi (710 MeV, 1 × 1011 cm−2 ÷ 1 × 1013 cm−2) ions. It was shown that both the compressive and tensile stress fields were formed in the irradiated specimen, separated by a buffer zone that was located at a depth that coincided with the thickness of layer, amorphized due to multiple overlapping track regions. The compressive stresses were registered in a subsurface region, while at a greater depth, the tensile stresses were recorded and their levels reached the maximum value at the end of ion range. The size of the amorphous layer was evaluated from the dose dependence of the full width at half maximum (FWHM) (FWHM of the dominant 204 cm−1 line in the Raman spectra and scanning electron microscopy

Ion-Track Template Synthesis and Characterization of ZnSeO3 Nanocrystals

A.I.P. thanks the Institute of Solid-State Physics, University of Latvia. ISSP UL as the Center of Excellence is supported through the Framework Program for European universities. The work was carried out within the framework of the grant AP05134367 of the Ministry Funding: The work was carried out within the framework of the grant AP05134367 of the Ministry of education and Science Science of of the Republic Republic of Kazakhstan.ZnSeO3 nanocrystals with an orthorhombic structure were synthesized by electrochemical and chemical deposition into SiO2/Si ion-track template formed by 200 MeV Xe ion irradiation with the fluence of 107 ions/cm2 . The lattice parameters determined by the X-ray diffraction and calculated by the CRYSTAL computer program package are very close to each other. It was found that ZnSeO3 has a direct band gap of 3.8 eV at the Γ-point. The photoluminescence excited by photons at 300 nm has a low intensity, arising mainly due to zinc and oxygen vacancies. Photoluminescence excited by photons with a wavelength of 300 nm has a very low intensity, presumably due to electronic transitions of zinc and oxygen vacancies. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2

The Effect of Fast Kr Ion Irradiation on the Optical Absorption, Luminescence, and Raman Spectra of BaFBr Crystals

In this work, using photoluminescence (PL), optical absorption (OA), Raman spectroscopy (RS), and atomic force microscopy (AFM), the radiation damage of BaFBr crystals irradiated with 147 MeV 84Kr ions to fluences (1010–1014) cm2 was investigated. The manifestations of the oxygen impurity contained in the studied crystals on the effects associated with ion irradiation are also considered. In unirradiated crystals, the PL spectra exhibited bands related to the oxygen impurity. Moreover, it was found that quenching and a shift of the PL maximum occur, which is due to the fact that, with increasing dose, aggregation of defects occurs. Electronic and hole aggregate color centers appear mainly in the bromide sublattice. A detailed study of the Raman spectra and comparison with the corresponding data for KBr single crystals made it possible to reveal the corresponding manifestations of the Raman modes of complex Br3−-type hole centers

High-Energy Heavy Ion Tracks in Nanocrystalline Silicon Nitride

At present, silicon nitride is the only nitride ceramic in which latent ion tracks resulting from swift heavy ion irradiation have been observed. Data related to the effects of SHIs on the nanocrystalline form of Si3N4 are sparse. The size of grains is known to play a role in the formation of latent ion tracks and other defects that result from SHI irradiation. In this investigation, the effects of irradiation with high-energy heavy ions on nanocrystalline silicon nitride is studied, using transmission electron microscopy techniques. The results suggest that threshold electronic stopping power, Set, lies within the range 12.3 ± 0.8 keV/nm to 15.2 ± 1.0 keV/nm, based on measurements of track radii. We compared the results to findings for polycrystalline Si3N4 irradiated under similar conditions. Our findings suggest that the radiation stability of silicon nitride is independent of grain size