Cargando…
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...
Autores principales: | , , , , , , , , |
---|---|
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 |
_version_ | 1784612694404366336 |
---|---|
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). |
format | Online Article Text |
id | pubmed-8658284 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT usseinovabay vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT koishybayevazhanymgul vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT platonenkoalexander vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT pankratovvladimir vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT suchikovayana vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT akilbekovabdirash vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT zdorovetsmaxim vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT puransjuris vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure AT popovanatolii vacancydefectsinga2o3firstprinciplescalculationsofelectronicstructure |