Electronic structures and optical properties of Zn-doped β-Ga2O3 with different doping sites

doi:10.1088/1674-1056/21/12/127104

Abstract The electronic structures and optical properties of intrinsic β-Ga₂O₃ and Zn-doped β-Ga₂O₃ are investigated by first-principles calculations. The analysis about the thermal stability shows that Zn-doped β-Ga₂O₃ remains stable. The Zn doping does not change the basic electronic structure of β-Ga₂O₃, but only generates an empty energy level above the maximum of valence band, which is shallow enough to make the Zn-doped β-Ga₂O₃ a typical p-type semiconductor. Because of Zn doping, absorption and reflectivity are enhanced in the near infrared region. The higher absorption and reflectivity of Zn_Ga(2) than those of Zn_Ga(1) are due to more empty energy states of Zn_Ga(2) than those of Zn_Ga(1) near E_f in the near infrared region.

Keywords: first-principles Zn-doped β-Ga₂O₃ p-type semiconductor optical properties

Received: 06 April 2012
Revised: 22 May 2012
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Dx	(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
	71.55.-i	(Impurity and defect levels)
	71.55.Eq	(III-V semiconductors)

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: Yan Jin-Liang
E-mail: yanjinliang@yahoo.cn

Cite this article:

Li Chao (李超), Yan Jin-Liang (闫金良), Zhang Li-Ying (张丽英), Zhao Gang (赵刚) Electronic structures and optical properties of Zn-doped β-Ga₂O₃ with different doping sites 2012 Chin. Phys. B 21 127104

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Electronic structures and optical properties of Zn-doped β-Ga2O3 with different doping sites

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Electronic structures and optical properties of Zn-doped β-Ga₂O₃ with different doping sites