Electronic structure and optical properties of Ge-and F-doped α -Ga2O3: First-principles investigations

doi:10.1088/1674-1056/abbbff

中国物理B ›› 2020, Vol. 29 ›› Issue (12): 126301-.doi: 10.1088/1674-1056/abbbff

收稿日期:2020-08-01 修回日期:2020-09-07 接受日期:2020-09-28 出版日期:2020-12-01 发布日期:2020-12-02

Electronic structure and optical properties of Ge-and F-doped α -Ga₂O₃: First-principles investigations

Ti-Kang Shu(束体康), Rui-Xia Miao(苗瑞霞)†, San-Dong Guo(郭三栋), Shao-Qing Wang(王少青), Chen-He Zhao(赵晨鹤), and Xue-Lan Zhang(张雪兰)

School of Electronic Engineering, Xi'an University of Posts & Telecommunications, Xi'an 710121, China

Received:2020-08-01 Revised:2020-09-07 Accepted:2020-09-28 Online:2020-12-01 Published:2020-12-02
Contact: ^†Corresponding author. E-mail: miao9508301@xupt.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51302215) and the Natural Science Basic Research Program of Shaanxi Province, China (Grant Nos. 2018JQ6084 and 2019JQ-860).

摘要/Abstract

Abstract: The prospect of α -Ga₂O₃in optical and electrical devices application is fascinating. In order to obtain better performance, Ge and F elements with similar electronegativity and atomic size are selected as dopants. Based on density functional theory (DFT), we systematically research the electronic structure and optical properties of doped α -Ga₂O₃ by GGA+U calculation method. The results show that Ge atoms and F atoms are effective n-type dopants. For Ge-doped α -Ga₂O₃, it is probably obtained under O-poor conditions. However, for F-doped α -Ga₂O₃, it is probably obtained under O-rich conditions. The doping system of F element is more stable due to the lower formation energy. In this investigation, it is found that two kinds of doping can reduce the α -Ga₂O₃ band gap and improve the conductivity. What is more, it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible region. Through the whole scale of comparison, Ge doping is more suitable for the application of transmittance materials, yet F doping is more appropriate for the application of deep ultraviolet devices. We expect that our research can provide guidance and reference for preparation of α -Ga₂O₃ thin films and photoelectric devices.

Key words: DFT, GGA+U calculation method, α -Ga₂O₃, doping

中图分类号: (First-principles theory)

63.20.dk

73.20.At (Surface states, band structure, electron density of states) 74.20.Pq (Electronic structure calculations) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

. [J]. 中国物理B, 2020, 29(12): 126301-.

Ti-Kang Shu(束体康), Rui-Xia Miao(苗瑞霞), San-Dong Guo(郭三栋), Shao-Qing Wang(王少青), Chen-He Zhao(赵晨鹤), and Xue-Lan Zhang(张雪兰). Electronic structure and optical properties of Ge-and F-doped α -Ga₂O₃: First-principles investigations[J]. Chin. Phys. B, 2020, 29(12): 126301-.

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Electronic structure and optical properties of Ge-and F-doped α -Ga₂O₃: First-principles investigations

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