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

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	First-principles calculations for electronic, optical and thermodynamic properties of ZnS
	C. E. Hu; Z. Y. Zeng; Y. Cheng; X. R. Chen; L. C. Cai
	2008
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	17 期号:10 页码:3867-3874
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 e at different pressures and different temperatures are also obtained successfully.
部门归属	[hu cui-e; zeng zhao-yi; cheng yan; chen xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai ling-cang] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Density Functional Theory Electronic Structure Optical Property Thermodynamics Property Molecular-dynamics Phase-transition Pressure Wurtzite Energy Nanobelts Cdse Gaas
URL	查看原文
WOS记录号	WOS:000260263800053
引用统计	被引频次：43[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32811
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. E. Hu,Z. Y. Zeng,Y. Cheng,et al. First-principles calculations for electronic, optical and thermodynamic properties of ZnS[J]. Chinese Physics B,2008,17(10):3867-3874.
APA	C. E. Hu,Z. Y. Zeng,Y. Cheng,X. R. Chen,&L. C. Cai.(2008).First-principles calculations for electronic, optical and thermodynamic properties of ZnS.Chinese Physics B,17(10),3867-3874.
MLA	C. E. Hu,et al."First-principles calculations for electronic, optical and thermodynamic properties of ZnS".Chinese Physics B 17.10(2008):3867-3874.