中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2508-2513.doi: 10.1088/1674-1056/18/6/065

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

张志勇1, 阎军峰1, 贠江妮1, 张富春2, 张威虎2   

  1. (1)Information Science and Technology Institution，Northwest University, Xi'an 710127, China; (2)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
  • 收稿日期:2008-08-08 修回日期:2008-10-26 出版日期:2009-06-20 发布日期:2009-06-20
  • 基金资助:
    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).

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

Zhang Fu-Chun(张富春)a)b)c), Zhang Zhi-Yong(张志勇)d)† , Zhang Wei-Hu(张威虎)a)b)c) Yan Jun-Feng(阎军峰)d), and Yong Jiang-Ni(贠江妮)d)   

  1. a Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 710068, China; b Graduate University of Chinese Academy of Sciences, Beijing 100049, China; c College of Physics & Electronic Information，Yan'an University，Shaanxi Yan'an 716000, China; d Information Science and Technology Institution，Northwest University, Xi'an 710127, China
  • Received:2008-08-08 Revised:2008-10-26 Online:2009-06-20 Published:2009-06-20
  • Supported by:
    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).

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摘要： 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.

关键词: density functional theory, ZnO nanowires, electronic structure, optical properties

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.

Key words: density functional theory, ZnO nanowires, electronic structure, optical properties

中图分类号:  (Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)

  • 78.67.-n
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)