AB-INITIO CALCULATIONS OF OXYGEN VACANCY IN Ga2O3 CRYSTALS

dc.contributor.author	Usseinov, A.
dc.contributor.author	Koishybayeva, Zh.
dc.contributor.author	Platonenko, A.
dc.contributor.author	Akilbekov, A.
dc.contributor.author	Purans, J.
dc.contributor.author	Pankratov, V.
dc.contributor.author	Suchikova, Y.
dc.contributor.author	Popov, A. I.
dc.date.accessioned	2024-01-11T11:43:45Z
dc.date.available	2024-01-11T11:43:45Z
dc.date.issued	2021
dc.identifier.issn	0868-8257
dc.identifier.other	10.2478/lpts-2021-0007
dc.identifier.uri	http://rep.enu.kz/handle/enu/12777
dc.description.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.	ru
dc.language.iso	en	ru
dc.publisher	Latvian Journal of Physics and Technical Sciences	ru
dc.subject	β-Ga2 O3	ru
dc.subject	ab-initio calculations	ru
dc.subject	band structure	ru
dc.subject	DFT	ru
dc.subject	oxygen vacancy	ru
dc.title	AB-INITIO CALCULATIONS OF OXYGEN VACANCY IN Ga2O3 CRYSTALS	ru
dc.type	Article	ru