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First-principles calculations for electronic, optical and thermodynamic properties of ZnS
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O641[理学—物理化学;理学—化学]
  • 作者机构：[1]School of Physical Science and Technology, Sichuan University, Chengdu 610064, China, [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China, [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • 相关基金：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）.
作者： 胡翠娥[1], 曾召益[1], 程艳[1], 陈向荣[1,2], 蔡灵仓[3]
关键词： 硫化锌, 密度泛函理论, 电子结构, 光学特征, 热力学特性, 第一原理计算, density functional theory, electronic structure, optical property, thermodynamics property
中文摘要：

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 27GPa, 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 CV and Debye temperature Θ at different pressures and different temperatures are also obtained successfully.

英文摘要：

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 Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully.

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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
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  • 被引量:406