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Chin. Phys. B, 2009, Vol. 18(6): 02508    DOI: 10.1088/1674-1056/18/6/065

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

Zhang Zhi-Yonga, Yan Jun-Fenga, Yong Jiang-Nia, Zhang Fu-Chunb, Zhang Wei-Hub
a Information Science and Technology Institution,Northwest University, Xi'an 710127, China; b Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 710068, China;Graduate University of Chinese Academy of Sciences, Beijing 100049, China;College of Physics $ &$ Electronic Information,Yan'an University,Shaanxi Yan'an
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:  optical properties      density functional theory      ZnO nanowires      electronic structure     
Received:  08 August 2008      Published:  20 June 2009
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, Zhang Zhi-Yong, Zhang Wei-Hu, Yan Jun-Feng, Yong Jiang-Ni First-principles study of the electronic and optical properties of ZnO nanowires 2009 Chin. Phys. B 18 02508

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