1. Electronic structure and optical properties of Ge- and F-doped α-Ga2O3: First-principles investigations.
- Author
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Shu, Ti-Kang, Miao, Rui-Xia, Guo, San-Dong, Wang, Shao-Qing, Zhao, Chen-He, and Zhang, Xue-Lan
- Subjects
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ELECTRONIC structure , *BAND gaps , *OPTICAL properties , *THIN film devices , *ATOMIC radius - Abstract
The prospect of α-Ga2O3 in 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. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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