中国物理B ›› 2012, Vol. 21 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/21/6/067102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga2O3

张丽英, 闫金良, 张易军, 李厅   

  1. School of Physics, Ludong University, Yantai 264025, China
  • 收稿日期:2011-08-15 修回日期:2011-12-13 出版日期:2012-05-01 发布日期:2012-05-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10974077), the Natural Science Foundation of Shandong Province, China (Grant No. 2009ZRB01702), and the Shandong Provincial Higher Educational Science and Technology Program, China (Grant No. J10LA08).

Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga2O3

Zhang Li-Ying(张丽英), Yan Jin-Liang(闫金良)†, Zhang Yi-Jun(张易军), and Li Ting(李厅)   

  1. School of Physics, Ludong University, Yantai 264025, China
  • Received:2011-08-15 Revised:2011-12-13 Online:2012-05-01 Published:2012-05-01
  • Contact: Li Ting E-mail:yanjinliang@yahoo.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10974077), the Natural Science Foundation of Shandong Province, China (Grant No. 2009ZRB01702), and the Shandong Provincial Higher Educational Science and Technology Program, China (Grant No. J10LA08).

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摘要： The electronic structures and the optical properties of N-doped β-Ga2O3 with different N-doping concentrations are studied using the first-principles method. We find that the N substituting O(1) atom is the most stable structure for the smallest formation energy. After N-doping, the charge density distribution significantly changes, and the acceptor impurity level is introduced above the valence band and intersects with the Fermi level. The impurity absorption edges appear to shift toward longer wavelengths with an increase in N-doping concentration. The complex refractive index shows metallic characteristics in the N-doped β-Ga2O3.

关键词: first-principles, p-type β-Ga2O3, N-doped, electronic structure, optical properties

Abstract: The electronic structures and the optical properties of N-doped β-Ga2O3 with different N-doping concentrations are studied using the first-principles method. We find that the N substituting O(1) atom is the most stable structure for the smallest formation energy. After N-doping, the charge density distribution significantly changes, and the acceptor impurity level is introduced above the valence band and intersects with the Fermi level. The impurity absorption edges appear to shift toward longer wavelengths with an increase in N-doping concentration. The complex refractive index shows metallic characteristics in the N-doped β-Ga2O3.

Key words: first-principles, p-type β-Ga2O3, N-doped, electronic structure, optical properties

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
71.20.Nr (Semiconductor compounds) 78.20.-e (Optical properties of bulk materials and thin films) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))