Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals-Reference-Cited by-同舟云学术

Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

Published:2021-03-30 Issue:2 Volume:58 Page:3-10
ISSN:0868-8257
Container-title:Latvian Journal of Physics and Technical Sciences
language:en
Short-container-title:

Author:

Usseinov A.¹,Koishybayeva Zh.¹,Platonenko A.²,Akilbekov A.¹,Purans J.²,Pankratov V.²,Suchikova Y.³,Popov A. I.¹²⁴

Affiliation:

1. L.N. Gumilyov Eurasian National University , 2 Satpaeva Str., Nur-Sultan , Kazakhstan

2. Institute of Solid State Physics , University of Latvia , 8 Kengaraga Str., Riga, LV-1063 , Latvia

3. Berdyansk State Pedagogical University , 4 Schmidta St., Berdyansk, 71100 , Ukraine

4. Institute of Physics , University of Tartu , 1 W. Ostwald Str, Tartu, 50411 , Estonia

Abstract

Abstract 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.

Publisher

Walter de Gruyter GmbH

Subject

General Physics and Astronomy,General Engineering

Link

https://www.sciendo.com/pdf/10.2478/lpts-2021-0007

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