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

doi:10.1088/1674-1056/abbbff

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.

Keywords: DFT GGA+U calculation method α -Ga₂O₃ doping

Received: 01 August 2020
Revised: 07 September 2020
Accepted manuscript online: 28 September 2020

PACS:	63.20.dk	(First-principles theory)
	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))

Fund: 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).

Corresponding Authors: ^†Corresponding author. E-mail: miao9508301@xupt.edu.cn

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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 2020 Chin. Phys. B 29 126301

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

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