AB-INITIO CALCULATIONS OF OXYGEN VACANCY IN Ga2O3 CRYSTALS

Abstract

Gallium oxide β-Ga2 O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2 O3 crystal using the B3LYP hybrid exchange-correlation functional within the LCAO-DFT approach. The obtained electronic charge redistribution in perfect Ga2 O3 shows notable covalency of the Ga-O bonds. The formation of the neutral oxygen vacancy in β-Ga2 O3 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-Ga2 O3.