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

doi:10.1088/1674-1056/17/10/053

Abstract

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.

Keywords: density functional theory electronic structure optical property thermodynamics property

Received: 22 January 2008
Revised: 30 May 2008
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	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)

Fund: 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).

Cite this article:

Hu Cui-E(胡翠娥), Zeng Zhao-Yi(曾召益), Cheng Yan(程艳), Chen Xiang-Rong(陈向荣), and Cai Ling-Cang(蔡灵仓) First-principles calculations for electronic, optical and thermodynamic properties of ZnS 2008 Chin. Phys. B 17 3867

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