Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (04): 846-850.doi: 10.3866/PKU.WHXB20110324

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Optical Properties of the O Vacancy in ZnO

CHENG Li1, ZHANG Zi-Ying1,2,3, SHAO Jian-Xin1   

  1. 1. Key Laboratory of Ecophysics, Department of Physics, Normal College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China;
    2. Department of Materials Science, Fudan University, Shanghai 200433, P. R. China;
    3. Key Laboratory of Phase Transitions and Microstructures of Condensed Matters in Xinjiang, Yining 835000, The Xinjiang Uygur Autonomous Region, P. R. China
  • Received:2010-11-09 Revised:2010-12-21 Published:2011-03-29
  • Contact: ZHANG Zi-Ying E-mail:zzying25@yahoo.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (61065006) and the Open Project of Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matters, China (XJDX0912-2010-06).

Abstract:

The electronic structures and optical properties of ZnO0.875 were calculated by the ultra-soft pseudo-potential plane wave (pp-pw) method based on density functional theory. The crystal structure of ZnO with oxygen vacancies was optimized using first-principles. The electronic-state densities in pure ZnO and ZnO0.875 were then calculated. The dielectric functions, absorption spectrum, refractive index, extinction coefficient, and reflectivity of ZnO0.875 dominated by electron inter-band transitions were analyzed in terms of the precisely calculated density of state and the polarization dependencies of the optical properties were discussed in detail. Results indicate that the ZnO0.875 crystal is a uniaxial crystal and exhibits some features in the low energy region, which are caused by the O vacancy. Our results provide new insights into the study of the luminescent behavior of ZnO and offer theoretical data for the design and application of ZnO optoelectronic materials.

Key words: Density functional theory, Electronic structure, Optical property, O vacancy

MSC2000: 

  • O641