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

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

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

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

Paramagnetic Defects and Thermoluminescence in Irradiated Nanostructured Monoclinic Zirconium Dioxide

The ESR spectra of nanostructured samples of monoclinic ZrO2 irradiated by electrons with energies of 130 keV, 10 MeV, and by a beam of Xe ions (220 MeV) have been studied. It has been established that irradiation of samples with electrons (10 MeV) and ions leads to the formation of radiation-induced F+ centers in them. Thermal destruction of these centers is observed in the temperature range of 375–550 K for electron-irradiated and 500–700 K for ion-irradiated samples. It is shown that the decrease in the concentration of F+ centers is associated with the emptying of traps responsible for thermoluminescence (TL) peaks in the specified temperature range. In the samples irradiated with an ion beam, previously unidentified paramagnetic centers with g = 1.963 and 1.986 were found, the formation of which is likely to involve Zr3+ ions and oxygen vacancies. Thermal destruction of these centers occurs in the temperature range from 500 to 873 K