Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals
, , , , , , oraz
30 mar 2021
O artykule
Data publikacji: 30 mar 2021
Zakres stron: 3 - 10
DOI: https://doi.org/10.2478/lpts-2021-0007
Słowa kluczowe
© 2021 A. Usseinov et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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.