Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes

doi:10.1088/1674-1056/24/12/127307

Abstract The structures and electronic properties of ZnO nanowires (NWs) of different diameters are investigated by employing the first-principles density functional theory. The results indicate that the oxygen vacancy (V_O) exerts a more evident influence on the band gap of the ZnO NWs. However, the effect will be weakened with the increase of the diameter. In addition, the energy band shifts downward due to the existence of V_O and the offset decreases with the reduction of the V_O concentration. As the concentration of surface Zn atoms decreases, the conduction band shifts downward, while 2p electrons are lost in the oxygen vacancy, resulting in the split of valence band and the formation of an impurity level. Our findings agree well with the previous observations and will be of great importance for theoretical research based on ZnO NWs.

Keywords: ZnO NWs oxygen vacancies lattice structure electronic properties first-principles theory

Received: 09 July 2015
Revised: 25 August 2015
Accepted manuscript online:

PACS:	73.61.Ga	(II-VI semiconductors)
	81.07.Gf	(Nanowires)
	61.72.jd	(Vacancies)
	63.20.dk	(First-principles theory)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51132002 and 11574261) and the Natural Science Foundation of Hebei Province, China (Grant No. A2015203261).

Corresponding Authors: Fang Xiao-Yong, Cao Mao-Sheng
E-mail: fang@ysu.edu.cn;caomaosheng@bit.edu.cn

Cite this article:

Yu Xiao-Xia (于晓霞), Zhou Yan (周彦), Liu Jia (刘甲), Jin Hai-Bo (金海波), Fang Xiao-Yong (房晓勇), Cao Mao-Sheng (曹茂盛) Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes 2015 Chin. Phys. B 24 127307

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Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes

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