<i>Ab-Initio</i> Calculations of Oxygen Vacancy in Ga <sub>2</sub> O <sub>3</sub> Crystals
А. Usseinov, Zh. Koishybayeva, Alexander Platonenko, А. Аkilbekov, J. Purāns, Vladimir Pankratov, Yana Suchikova, Anatoli I. Popov
Abstract
Abstract Gallium oxide β-Ga 2 O 3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga 2 O 3 crystal using the B3LYP hybrid exchange-correlation functional within the LCAO-DFT approach. The obtained electronic charge redistribution in perfect Ga 2 O 3 shows notable covalency of the Ga-O bonds. The formation of the neutral oxygen vacancy in β-Ga 2 O 3 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-Ga 2 O 3 .