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Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure

First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga(2)O(3) crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to s...

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Autores principales: Usseinov, Abay, Koishybayeva, Zhanymgul, Platonenko, Alexander, Pankratov, Vladimir, Suchikova, Yana, Akilbekov, Abdirash, Zdorovets, Maxim, Purans, Juris, Popov, Anatoli I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8658284/
https://www.ncbi.nlm.nih.gov/pubmed/34885539
http://dx.doi.org/10.3390/ma14237384
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author Usseinov, Abay
Koishybayeva, Zhanymgul
Platonenko, Alexander
Pankratov, Vladimir
Suchikova, Yana
Akilbekov, Abdirash
Zdorovets, Maxim
Purans, Juris
Popov, Anatoli I.
author_facet Usseinov, Abay
Koishybayeva, Zhanymgul
Platonenko, Alexander
Pankratov, Vladimir
Suchikova, Yana
Akilbekov, Abdirash
Zdorovets, Maxim
Purans, Juris
Popov, Anatoli I.
author_sort Usseinov, Abay
collection PubMed
description First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga(2)O(3) crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga(2)O(3). Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga(2)O(3) is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga(2)O(3). On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga(2)O(3).
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spelling pubmed-86582842021-12-10 Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure Usseinov, Abay Koishybayeva, Zhanymgul Platonenko, Alexander Pankratov, Vladimir Suchikova, Yana Akilbekov, Abdirash Zdorovets, Maxim Purans, Juris Popov, Anatoli I. Materials (Basel) Article First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga(2)O(3) crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga(2)O(3). Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga(2)O(3) is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga(2)O(3). On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga(2)O(3). MDPI 2021-12-02 /pmc/articles/PMC8658284/ /pubmed/34885539 http://dx.doi.org/10.3390/ma14237384 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Usseinov, Abay
Koishybayeva, Zhanymgul
Platonenko, Alexander
Pankratov, Vladimir
Suchikova, Yana
Akilbekov, Abdirash
Zdorovets, Maxim
Purans, Juris
Popov, Anatoli I.
Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title_full Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title_fullStr Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title_full_unstemmed Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title_short Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
title_sort vacancy defects in ga(2)o(3): first-principles calculations of electronic structure
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8658284/
https://www.ncbi.nlm.nih.gov/pubmed/34885539
http://dx.doi.org/10.3390/ma14237384
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