Ab-Initio Calculations of Oxygen Vacancy in Ga 2 O 3 Crystals

Abay B. Usseinov, Zh. Koishybayeva, Alexander Platonenko, Abdirash T. Akilbekov, Juris Purans, Vladimir A. Pankratov, Yana Suchikova, Anatoli I. Popov

2021

Full text Open access: Gold Metadata (CSL-JSON)

DOI 10.2478/lpts-2021-0007

Data confidence 85 high

How this score is calculated

It is built from checkable properties of the record itself: whether the article has a DOI, how many independent sources confirmed its data, whether the required fields are filled in, and how recent the latest confirmation is. Disagreement between sources and a missing identifier lower it. A value of 80 or above means the record was published without further checking; 60 to 79 means it is published at reduced confidence, with a manual check advisable. A record verified by an editor by hand is never pushed below 90 by a recalculation. This scores our data about the article, not the article itself.

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 .