Interaction between hydrogen and gallium vacancies in β-Ga2O3

Yidan Wei; Xingji Li; Jianqun Yang; Chaoming Liu; Jinyu Zhao; Yong Liu; Shangli Dong

doi:10.1038/s41598-018-28461-3

Interaction between hydrogen and gallium vacancies in β-Ga₂O₃

Yidan Wei
, Xingji Li^*
, Jianqun Yang
, Chaoming Liu
, Jinyu Zhao
, Yong Liu
, Shangli Dong

^*Corresponding author for this work

Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

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 .

Original language	English
Article number	10142
Journal	Scientific Reports
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41598-018-28461-3
State	Published - 1 Dec 2018
Externally published	Yes

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title = "Interaction between hydrogen and gallium vacancies in β-Ga2O3",

abstract = "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 .",

author = "Yidan Wei and Xingji Li and Jianqun Yang and Chaoming Liu and Jinyu Zhao and Yong Liu and Shangli Dong",

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T1 - Interaction between hydrogen and gallium vacancies in β-Ga2O3

AU - Wei, Yidan

AU - Li, Xingji

AU - Yang, Jianqun

AU - Liu, Chaoming

AU - Zhao, Jinyu

AU - Liu, Yong

AU - Dong, Shangli

PY - 2018/12/1

Y1 - 2018/12/1

N2 - 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 .

AB - 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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DO - 10.1038/s41598-018-28461-3

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AN - SCOPUS:85049631038

SN - 2045-2322

VL - 8

JO - Scientific Reports

JF - Scientific Reports

IS - 1

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ER -

Interaction between hydrogen and gallium vacancies in β-Ga₂O₃

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