Electronic structure of twinned ZnS nanowires

doi:10.1088/1674-1056/20/6/067101

Abstract The electronic properties of twinned ZnS nanowires (NWs) with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on the electronic properties of thin ZnS NWs.

Keywords: ZnS nanowires twin plane density of states charge density distribution density functional theory

Received: 11 November 2010
Revised: 28 December 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.22.+i	(Electronic structure of liquid metals and semiconductors and their Alloys)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 10947102) and the Foundation of the Education Committee of Chongqing (Grant No. KJ090503).

Cite this article:

Li Deng-Feng(李登峰), Li Bo-Lin(李柏林), Xiao Hai-Yan(肖海燕), and Dong Hui-Ning(董会宁) Electronic structure of twinned ZnS nanowires 2011 Chin. Phys. B 20 067101

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