中国物理B ›› 2008, Vol. 17 ›› Issue (10): 3867-3874.doi: 10.1088/1674-1056/17/10/053

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First-principles calculations for electronic, optical and thermodynamic properties of ZnS

蔡灵仓1, 胡翠娥2, 曾召益2, 程 艳2, 陈向荣3   

  1. (1)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; (2)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (3)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2008-01-22 修回日期:2008-05-30 出版日期:2008-10-20 发布日期:2008-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022), the State Key Program of National Natural Science of China (Grant No 60436010), and the Fund of Key Laboratory for Shockwave and Detonation Physics (Grant No 9140C6711010805).

First-principles calculations for electronic, optical and thermodynamic properties of ZnS

Hu Cui-E(胡翠娥)a), Zeng Zhao-Yi(曾召益)a), Cheng Yan(程艳)a), Chen Xiang-Rong(陈向荣)a)b)†, and Cai Ling-Cang(蔡灵仓)c)   

  1. a School of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • Received:2008-01-22 Revised:2008-05-30 Online:2008-10-20 Published:2008-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022), the State Key Program of National Natural Science of China (Grant No 60436010), and the Fund of Key Laboratory for Shockwave and Detonation Physics (Grant No 9140C6711010805).

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摘要： The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27\,GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity $C_{V}$ and Debye temperature {$\Th$} at different pressures and different temperatures are also obtained successfully.

关键词: density functional theory, electronic structure, optical property, thermodynamics property

Abstract: The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity $C_{V}$ and Debye temperature {$\varTheta$} at different pressures and different temperatures are also obtained successfully.

Key words: density functional theory, electronic structure, optical property, thermodynamics property

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.20.Nr (Semiconductor compounds) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 65.40.Ba (Heat capacity)