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Chinese Journal of High Pressure Physics  > 2006  >  20(1): 56-60 .
HE Kai-Hua, YU Fei, JI Guang-Fu, YAN Qi-Li, ZHENG Shu-Kui. Study of Optical Properties and Electronic Structure of V in ZnS by First Principles[J]. Chinese Journal of High Pressure Physics, 2006, 20(1): 56-60 . doi: 10.11858/gywlxb.2006.01.012
Citation: HE Kai-Hua, YU Fei, JI Guang-Fu, YAN Qi-Li, ZHENG Shu-Kui. Study of Optical Properties and Electronic Structure of V in ZnS by First Principles[J]. Chinese Journal of High Pressure Physics, 2006, 20(1): 56-60 . doi: 10.11858/gywlxb.2006.01.012
shu

Study of Optical Properties and Electronic Structure of V in ZnS by First Principles

doi: 10.11858/gywlxb.2006.01.012
  • 1.

    College of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China;

  • 2.

    Institute of Fluid Physics, CAEP, Mianyang 621900, China;

  • 3.

    Institute of Solid States, Sichuan Normal University, Chengdu 610066, China;

  • 4.

    Department of Architecture, Xihua University, Chengdu 610039, China

More Information
  • Corresponding author: JI Guang-Fu
  • Received Date: 09 Nov 2004
  • Rev Recd Date: 18 Mar 2005
  • Publish Date: 05 Mar 2006
    Abstract
  • The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The calculated optical property is in consist with the values calculated by the theory of crystal field and with the experiment results. By importing impurity, the energy level has a shift about -2.5 eV. The Mulliken charge of V is 0.28, which is smaller than every kind of Zn, and the covalency of bond SV is strongest than other bonds, and the length is the shortest.

     

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    • References(15)
  • Bevilacqua G, Martinell L, Vogel E E. Jahn-Teller Effect and the Luminescence Spectra of V2+ in ZnS and ZnSe [J]. Phys Rev B, 2002, 66: 1553381-1553385.
    Fazzio M, Caldas J, Zunger A. Many-Electron Multiplet Effects in the Spectra of 3d Impurities in Heteropolar Semiconductors [J]. Phys Rev B, 1984, 30: 3430-3455.
    Biernacki S W, Roussos G, Schulz H J. The Luminescence of V2+(d3) and V3+(d2) Ions in ZnS and an Advanced Interpretation of Their Excitation Levels [J]. J Phys C(Solid State Phys), 1988, 21: 5615-5630.
    Ban D Y, Zhang H F, Li Y P, et al. A Study of the Electronic Structure of ZnS(111) [J]. Acta Physica Sinica, 1996, 45(9): 1526-1535. (in Chinese)
    班大雁, 张海峰, 李永平, 等. ZnS( 111) 表面电子结构研究 [J]. 物理学报, 1996, 45(9): 1526-1535.
    Zakharov O, Rubio A, Blas X, et al. Quasiparticle Band Structures of Six Ⅱ-Ⅵ Compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe [J]. Phys Rev B, 1994, 50: 10780-10787.
    Wang Y R, Duke C B. Atomic and Electronic Structure of ZnS Cleavage Surfaces [J]. Phys Rev B, 1987, 36: 2763-2769.
    Jin G R, Liu W M. Collapse and Revivals of Exciton Emission in a Semiconductor Microcavity: Detuning and Phase-Space Filling Effects [J]. Phys Rev B, 2004, 70: 0138031-0138036.
    Watanabe S, Kamimura H. First-Principles Calculations of Multiplet Structures of Transition Metal Deep Impurities in Ⅱ-Ⅵ and Ⅲ-ⅤSemiconductors [J]. Mater Sci Eng B, 1989, 3: 313-324.
    Shen H X, Shen Y W. Study on Electronic Structure of ZnS: Mn2+ [J]. Chinese Joural of High Pressure Physics, 2003, 17(1): 65-68. (in Chinese)
    沈汉鑫, 沈耀文. ZnS 掺Mn的电子结构研究 [J]. 高压物理学报, 2003, 17(1): 65-68.
    Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77: 3865-3868.
    Shen Y W, Kang J Y. Ab Initio Calculation of the Electronic Structure of Carbon and Oxygen Impurities in GaN [J]. Acta Physica Sinica, 2002, 51(3): 645-648. (in Chinese)
    沈耀文, 康俊勇. GaN中与C 和O 有关的杂质能级第一性原理计算 [J]. 物理学报, 2002, 51(3): 645-648.
    Milman V, Warren M C. Elasticity of Hexagonal BeO [J]. J Phys Condens Matter, 2001, 13: 241-251.
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