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2019 Volume 27 Issue 1
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Jun-Ning Dang, Shu-wen Zheng, Lang Chen, Tao Zheng. 2019: Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study, Chinese Physics B, 28(1): 561-570. doi: 10.1088/1674-1056/28/1/016301
Citation: Jun-Ning Dang, Shu-wen Zheng, Lang Chen, Tao Zheng. 2019: Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study, Chinese Physics B, 28(1): 561-570. doi: 10.1088/1674-1056/28/1/016301
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Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study

  • Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China

  • Fund Project: the Science and Technology Program of Guangdong Province, China(Grant 2015B010112002)%the Science and Technology Project of Guangzhou City, China(Grant 201607010250)
  • The electronic structures and optical properties of β-Ga2O3 and Si- and Sn-doped β-Ga2O3 are studied using the GGA +U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga2O3 are in good agreement with experimental results. Si- and Sn-doped β-Ga2O3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga2O3 is larger than that of Sn-doped β-Ga2O3 because of the large bond length variation between Ga–O and Si–O. Si- and Sn-doped β-Ga2O3 have wider optical gaps than β-Ga2O3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga2O3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga2O3, so Si is more suitable as a dopant of n-type β-Ga2O3, which can be applied in deep-UV photoelectric devices.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study

Abstract: The electronic structures and optical properties of β-Ga2O3 and Si- and Sn-doped β-Ga2O3 are studied using the GGA +U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga2O3 are in good agreement with experimental results. Si- and Sn-doped β-Ga2O3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga2O3 is larger than that of Sn-doped β-Ga2O3 because of the large bond length variation between Ga–O and Si–O. Si- and Sn-doped β-Ga2O3 have wider optical gaps than β-Ga2O3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga2O3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga2O3, so Si is more suitable as a dopant of n-type β-Ga2O3, which can be applied in deep-UV photoelectric devices.

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