Work

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

Year: 2008

Type: article

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 θ at different pressures and different temperatures are also obtained successfully.

Source: Chinese Physics B

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

Authors: Hu Cui-E, Zeng Zhao-Yi, Cheng Yan, Chen Xiang-Rong, Cai Ling-Cang

Institutions: Sichuan University, Chinese Academy of Sciences, International Centre for Materials Physics, China Academy of Engineering Physics, Institute of Fluid Physics

Language: English

Topic: High-pressure geophysics and materials

Subfield: Geophysics

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: bronze

Funder: National Natural Science Foundation of China

Award: G5324093380