Electronic structures and optical properties of ⅢA-doped wurtzite Mg0.25Zn0.75O

doi:10.1088/1674-1056/23/8/087101

Abstract The energy band structures, density of states, and optical properties of Ⅲ_A-doped wurtzite Mg_0.25Zn_0.75O (Ⅲ_A=Al, Ga, In) are investigated by a first-principles method based on the density functional theory. The calculated results show that the optical bandgaps of Mg_0.25Zn_0.75O:Ⅲ_A are larger than those of Mg_0.25Zn_0.75O because of the Burstein-Moss effect and the bandgap renormalization effect. The electron effective mass values of Mg_0.25Zn_0.75O:Ⅲ_A are heavier than those of Mg_0.25Zn_0.75O, which is in agreement with the previous experimental result. The formation energies of MgZnO:Al and MgZnO:Ga are smaller than that of MgZnO:In, while their optical bandgaps are larger, so MgZnO:Al and MgZnO:Ga are suitable to be fabricated and used as transparent conductive oxide films in the ultra-violet (UV) and deep UV optoelectronic devices.

Keywords: first-principles Mg_0.25Zn_0.75O electronic structure optical bandgap

Received: 10 March 2014
Revised: 08 May 2014
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.20.At	(Surface states, band structure, electron density of states)
	74.20.Pq	(Electronic structure calculations)
	72.15.-v	(Electronic conduction in metals and alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61078046), the Special Funds for Provincial Strategic and Emerging Industries Projects of Guangdong Province, China (Grant No. 2012A080304016), and the Youth Foundation of South China Normal University, China (Grant No. 2012KJ018).

Corresponding Authors: Zheng Shu-Wen
E-mail: LED@scnu.edu.cn

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Zheng Shu-Wen (郑树文), He Miao (何苗), Li Shu-Ti (李述体), Zhang Yong (章勇) Electronic structures and optical properties of Ⅲ_A-doped wurtzite Mg_0.25Zn_0.75O 2014 Chin. Phys. B 23 087101

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Electronic structures and optical properties of ⅢA-doped wurtzite Mg0.25Zn0.75O

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Electronic structures and optical properties of Ⅲ_A-doped wurtzite Mg_0.25Zn_0.75O