AB-INITIO CALCULATIONS OF OXYGEN VACANCY IN Ga2O3 CRYSTALS

被引：16

作者：

Usseinov, A. ^{[1
]}

Koishybayeva, Zh ^{[1
]}

Platonenko, A. ^{[2
]}

Akilbekov, A. ^{[1
]}

Purans, J. ^{[2
]}

Pankratov, V ^{[2
]}

Suchikova, Y. ^{[3
]}

Popov, A., I ^{[1
,2
,4
]}

机构：

[1] LN Gumilyov Eurasian Natl Univ, 2 Satpaeva Str, Nur Sultan, Kazakhstan

[2] Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, Latvia

[3] Berdyansk State Pedag Univ, 4 Schmidta St, UA-71100 Berdyansk, Ukraine

[4] Univ Tartu, Inst Phys, 1 W Ostwald Str, EE-50411 Tartu, Estonia

来源：

LATVIAN JOURNAL OF PHYSICS AND TECHNICAL SCIENCES | 2021年 / 58卷 / 02期

关键词：

beta-Ga2O3; ab-initio calculations; band structure; DFT; oxygen vacancy; CENTERS; OXIDES;

D O I：

10.2478/lpts-2021-0007

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Gallium oxide beta-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in beta-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 beta-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 beta-Ga2O3.

引用

页码：3 / 10

页数：8

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