First-principles calculations for electronic, optical and thermodynamic properties of ZnS |
| |
Authors: | Hu Cui-E Zeng Zhao-Yi Cheng Yan Chen Xiang-Rong and Cai Ling-Cang |
| |
Institution: | Laboratory for Shock Wave and Detonation Physics
Research, Institute of Fluid Physics,
Chinese Academy of Engineering Physics, Mianyang 621900,
China; School of Physical Science and Technology,
Sichuan
University, Chengdu 610064, China; School of Physical Science and Technology,
Sichuan
University, Chengdu 610064, China;International Centre for Materials Physics, Chinese
Academy of Sciences, Shenyang 110016, China |
| |
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 {$\Th$} at different pressures and
different temperatures are also obtained successfully. |
| |
Keywords: | density functional theory electronic structure optical property thermodynamics property |
本文献已被 维普 等数据库收录! |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|