Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

doi:10.1088/1674-1056/23/6/066301

Abstract The energy band properties, density of states, and band alignment of the Be_xZn_1-xO_1-yS_y alloy (Be- and S-doped wurtzite ZnO) are investigated by the first-principles method. Be_xZn_1-xO_1-yS_y alloy is a direct band gap semiconductor, the valence band maximum (VBM) and the conduction band minimum (CBM) of Be_xZn_1-xO_1-yS_y are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of Be_xZn_1-xO_1-yS_y alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the Be_xZn_1-xO_1-yS_y alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the Be_xZn_1-xO_1-yS_y alloy. Because the lattice constant of Be_0.375Zn_0.625O_0.75S_0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be_0.375Zn_0.625O_0.75S_0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.

Keywords: first-principle Be_xZn_1-xO_1-yS_y alloy electronic structure band gap modulation

Received: 11 November 2013
Revised: 22 February 2014
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	73.20.At	(Surface states, band structure, electron density of states)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Be	(Transition 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

Cite this article:

Zheng Shu-Wen (郑树文), Fan Guang-Han (范广涵), He Miao (何苗), Zhang Tao (张涛) Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO 2014 Chin. Phys. B 23 066301

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Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

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