Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

A. Usseinov; Zh. Koishybayeva; A. Platonenko; A. Akilbekov; J. Purans; V. Pankratov; Y. Suchikova; A. I. Popov

doi:10.2478/lpts-2021-0007

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Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

Latvian Journal of Physics and Technical Sciences

Volume 58 (2021): Issue 2 (April 2021)

By: A. Usseinov, Zh. Koishybayeva, A. Platonenko, A. Akilbekov, J. Purans, V. Pankratov, Y. Suchikova and A. I. Popov

Open Access

|Mar 2021

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.

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Articles in this issue

DOI: https://doi.org/10.2478/lpts-2021-0007 | Journal eISSN: 2255-8896 | Journal ISSN: 0868-8257

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Language: English

Page range: 3 - 10

Published on: Mar 30, 2021

Published by: Institute of Physical Energetics

In partnership with: Paradigm Publishing Services

Publication frequency: 6 issues per year

Keywords:

β-GaO,

ab-initio calculations,

band structure,

DFT,

oxygen vacancy

Related subjects:

Physics,

Technical and applied physics

© 2021 A. Usseinov, Zh. Koishybayeva, A. Platonenko, A. Akilbekov, J. Purans, V. Pankratov, Y. Suchikova, A. I. Popov, published by Institute of Physical Energetics
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 58 (2021): Issue 2 (April 2021)