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.
