Ab-Initio Calculations of Oxygen Vacancy in Ga2O3Crystals
Usseinov A. Koishybayeva Z. Platonenko A. Akilbekov A. Purans J. Pankratov V. Suchikova Y. Popov A.I.
1 April 2021Sciendo
Latvian Journal of Physics and Technical Sciences
2021#58Issue 23 - 10 pp.
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.
ab-initio calculations , band structure , DFT , oxygen vacancy , β-Ga2O3
Text of the article Перейти на текст статьи
L.N. Gumilyov Eurasian National University, 2 Satpaeva Str., Nur-Sultan, Kazakhstan
Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
Berdyansk State Pedagogical University, 4 Schmidta St., Berdyansk, 71100, Ukraine
Institute of Physics, University of Tartu, 1 W. Ostwald Str, Tartu, 50411, Estonia
L.N. Gumilyov Eurasian National University
Institute of Solid State Physics
Berdyansk State Pedagogical University
Institute of Physics
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026