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

被引：4

作者：

胡翠娥 ^{[1
]}

曾召益 ^{[1
]}

程艳 ^{[1
]}

陈向荣 ^{[1
,2
]}

蔡灵仓 ^{[3
]}

机构：

[1] School of Physical Science and Technology, Sichuan University

[2] International Centre for Materials Physics, Chinese Academy of Sciences

[3] Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics,Chinese Academy of Engineering Physics

来源：

Chinese Physics B | 2008年 / 10期

关键词：

density functional theory; electronic structure; optical property; thermodynamics prop- erty;

D O I：

暂无

中图分类号：

O614.241 [];

学科分类号：

070301 ; 081704 ;

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.

引用

页码：3867 / 3874

页数：8