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

doi:10.1088/1674-1056/21/6/067102

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.

Keywords: first-principles p-type β-Ga₂O₃ N-doped electronic structure optical properties

Received: 15 August 2011
Revised: 13 December 2011
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	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.))

Fund: 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).

Corresponding Authors: Li Ting
E-mail: yanjinliang@yahoo.cn

Cite this article:

Zhang Li-Ying(张丽英), Yan Jin-Liang(闫金良), Zhang Yi-Jun(张易军), and Li Ting(李厅) Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga₂O₃ 2012 Chin. Phys. B 21 067102

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

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