First-principles study of the electronic and optical properties of ZnO nanowires

doi:10.1088/1674-1056/18/6/065

Abstract

Abstract The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization, and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.

Keywords: density functional theory ZnO nanowires electronic structure optical properties

Received: 08 August 2008
Revised: 26 October 2008
Accepted manuscript online:

PACS:	78.67.-n	(Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)
	71.15.Dx	(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	78.40.Fy	(Semiconductors)

Fund: Project supported by the Natural Science Foundation of Shaanxi Province of China (Grant No 2005F39) and the Special Foundation of the Education Department of Shaanxi Province (Grant No 08jk487).

Cite this article:

Zhang Fu-Chun(张富春), Zhang Zhi-Yong(张志勇), Zhang Wei-Hu(张威虎) Yan Jun-Feng(阎军峰), and Yong Jiang-Ni(贠江妮) First-principles study of the electronic and optical properties of ZnO nanowires 2009 Chin. Phys. B 18 2508

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First-principles study of the electronic and optical properties of ZnO nanowires

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