Wei Yidan, Li Xingji, Yang Jianqun, Liu Chaoming, Zhao Jinyu, Liu Yong, Dong Shangli
School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, 150001, China.
Sci Rep. 2018 Jul 4;8(1):10142. doi: 10.1038/s41598-018-28461-3.
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-GaO. 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-GaO.
在本文中，采用修正的Heyd-Scuseria-Ernzerhof筛选杂化泛函（HSE06）来研究不同浓度的氢与β-GaO中镓空位之间的相互作用。氢可以通过形成氢-空位复合体来补偿一个镓空位。一个镓空位最多可结合四个氢原子，且随着氢原子数量的增加，形成能降低。氢更倾向于与三配位的氧结合。计算了含有两个以上氢原子的复合体的结合能和退火温度，结果表明其具有较高的稳定性。此外，空位浓度随蒸气压的增加而增加。本文能够有效地解释氢对β-GaO的影响。
