<abstract xmlns="http://www.w3.org/1999/xhtml">Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation functional within the LCAO-DFT approach. The obtained electronic charge redistribution in perfect Ga2O3 shows notable covalency of the Ga-O bonds. The formation of the neutral oxygen vacancy in β-Ga2O3 leads to the presence of deep donor defects with quite low concentration. This is a clear reason why oxygen vacancies can be hardly responsible for n-type conductivity in β-Ga2O3.</abstract>

Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation functional within the LCAO-DFT approach. The obtained electronic charge redistribution in perfect Ga2O3 shows notable covalency of the Ga-O bonds. The formation of the neutral oxygen vacancy in β-Ga2O3 leads to the presence of deep donor defects with quite low concentration. This is a clear reason why oxygen vacancies can be hardly responsible for n-type conductivity in β-Ga2O3.

<italic>Ab-Initio</italic> Calculations of Oxygen Vacancy in Ga2O3 Crystals

L.N. Gumilyov Eurasian National University

Latvian Journal of Physics and Technical Sciences

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 Calculations of Oxygen Vacancy in GaO Crystals

Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen...

Ab-Initio Calculations of Oxygen Vacancy in Ga₂O₃ Crystals

Published Online: Mar 30, 2021

Page range: 3 - 10

DOI: https://doi.org/10.2478/lpts-2021-0007

Keywords
β-GaO, ab-initio calculations, band structure, DFT, oxygen vacancy

© 2021 A. Usseinov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

Published Online: Mar 30, 2021

Page range: 3 - 10

DOI: https://doi.org/10.2478/lpts-2021-0007

Keywordsβ-GaO, ab-initio calculations, band structure, DFT, oxygen vacancy

© 2021 A. Usseinov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Ab-Initio Calculations of Oxygen Vacancy in Ga₂O₃ Crystals

Keywords
β-GaO, ab-initio calculations, band structure, DFT, oxygen vacancy