First-principles study of Mg-Ge co-doping to realize p-type β-Ga2O3 containing divacancy-interstitial complex defects

被引：1

作者：

Dong, Yanbo ^{[1
,2
,3
]}

Wang, Yao ^{[1
,2
,3
]}

Tian, Xusheng ^{[1
,2
,3
]}

Feng, Qian ^{[1
,2
,3
]}

Zhang, Jincheng ^{[1
,2
,3
]}

Hao, Yue ^{[1
,2
,3
]}

机构：

[1] Xidian Univ, Sch Microelect, State Key Discipline Lab Wide Band Gap Semicond Te, Xian 710071, Peoples R China

[2] Xidian Univ, Sch Microelect, Shaanxi Joint Key Lab Graphene, Xian 710071, Peoples R China

[3] Xidian Univ, Sch Microelect, State Key Lab Wide Bandgap Semicond Devices & Inte, Xian 710071, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2025年 / 253卷

基金：

中国国家自然科学基金;

关键词：

Complex defects; Formation energy; Acceptor level; P-type doping; N-DOPED BETA-GA2O3; ELECTRONIC-STRUCTURE; APPROXIMATION; PERFORMANCE; NANOWIRES; EXCHANGE; FILM;

D O I：

10.1016/j.commatsci.2025.113849

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This study focuses on the divacancy-interstitial complex defects in (3-Ga2O3 (denoted as 2VGa1-Gaic) and enhancement of the p-type conductivity of (3-Ga2O3 containing 2VGa1-Gaic by co-doping. The results indicate that single doping with Group IV elements (Si, Ge, and Sn) reduces the formation energy of 2VGa1-Gaic but increases the acceptor level. Ge doping has the most significant effect on the formation energy, decreasing the formation energy of 2VGa1-Gaic from 4.58 eV to 3.61 eV compared to the undoped case. In comparison, single doping with Mg and Zn atoms decreases the acceptor level of 2VGa1-Gaic but increases the formation energy. Mg doping has a better effect on the acceptor level, decreasing the acceptor level c(0/- 1) of 2VGa1-Gaic from 0.22 eV to 0.04 eV from the valence band top compared to the undoped case. The advantages of the two single doping can be combined by co-doping. Mg-Ge co-doping not only reduces the formation energy but also shallows the acceptor levels, thus improving the hole activation efficiency. Therefore, the p-type conductivity of (3-Ga2O3 containing 2VGa1-Gaic can be improved by using Mg-Ge co-doping, and this new scheme provides a new perspective for the future realization of p-type (3-Ga2O3.

引用

页数：11

共 57 条

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