Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)

In this paper, the revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) is used to investigate the interaction between hydrogen with different concentrations and gallium vacancies in β-Ga(2)O(3). The hydrogen can compensate a gallium vacancy by forming hydrogen-vacancy complex. A galli...

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Autores principales: Wei, Yidan, Li, Xingji, Yang, Jianqun, Liu, Chaoming, Zhao, Jinyu, Liu, Yong, Dong, Shangli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031635/
https://www.ncbi.nlm.nih.gov/pubmed/29973658
http://dx.doi.org/10.1038/s41598-018-28461-3
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author Wei, Yidan
Li, Xingji
Yang, Jianqun
Liu, Chaoming
Zhao, Jinyu
Liu, Yong
Dong, Shangli
author_facet Wei, Yidan
Li, Xingji
Yang, Jianqun
Liu, Chaoming
Zhao, Jinyu
Liu, Yong
Dong, Shangli
author_sort Wei, Yidan
collection PubMed
description In this paper, the revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) is used to investigate the interaction between hydrogen with different concentrations and gallium vacancies in β-Ga(2)O(3). The hydrogen can compensate a gallium vacancy by forming hydrogen-vacancy complex. A gallium vacancy can bind up to four hydrogen atoms, and formation energies decrease as the number of hydrogen atoms increases. Hydrogen prefers to bind with three coordinated oxygen. The bonding energy and annealing temperatures of complexes containing more than two hydrogen atoms are computed, and show relatively high stability. In addition, vacancy concentrations increase with the increasing vapor pressures. This paper can effectively explain the hydrogen impact in β-Ga(2)O(3).
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spelling pubmed-60316352018-07-12 Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3) Wei, Yidan Li, Xingji Yang, Jianqun Liu, Chaoming Zhao, Jinyu Liu, Yong Dong, Shangli Sci Rep Article In this paper, the revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) is used to investigate the interaction between hydrogen with different concentrations and gallium vacancies in β-Ga(2)O(3). The hydrogen can compensate a gallium vacancy by forming hydrogen-vacancy complex. A gallium vacancy can bind up to four hydrogen atoms, and formation energies decrease as the number of hydrogen atoms increases. Hydrogen prefers to bind with three coordinated oxygen. The bonding energy and annealing temperatures of complexes containing more than two hydrogen atoms are computed, and show relatively high stability. In addition, vacancy concentrations increase with the increasing vapor pressures. This paper can effectively explain the hydrogen impact in β-Ga(2)O(3). Nature Publishing Group UK 2018-07-04 /pmc/articles/PMC6031635/ /pubmed/29973658 http://dx.doi.org/10.1038/s41598-018-28461-3 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Wei, Yidan
Li, Xingji
Yang, Jianqun
Liu, Chaoming
Zhao, Jinyu
Liu, Yong
Dong, Shangli
Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title_full Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title_fullStr Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title_full_unstemmed Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title_short Interaction between hydrogen and gallium vacancies in β-Ga(2)O(3)
title_sort interaction between hydrogen and gallium vacancies in β-ga(2)o(3)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031635/
https://www.ncbi.nlm.nih.gov/pubmed/29973658
http://dx.doi.org/10.1038/s41598-018-28461-3
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