Open Access

ARTICLE

Theoretical study on the elastic and thermodynamic properties of CdS

G. Hao^a,*, H. J. Hou^a, S. R. Zhang^b, L. H. Xie^c

a School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China
b School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, 418008, China
c School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu, 610066, China

* Corresponding Author:

Chalcogenide Letters 2024, 21(1), 39-51. https://doi.org/10.15251/CL.2024.211.39

Received 27 October 2023; Accepted 09 January 2024;

Abstract

The physical properties of CdS is calculated by using the first principles pseudopotential plane wave method based on density functional theory (DFT). The calculated lattice parameters and elastic constants agree well with other theoretical values, and the crystal is determined to be structurally stable by the Born mechanical stability condition. The Debye temperature, Grüneisen parameters, heat capacity and thermal expansion coefficient of CdS under high temperature and high pressure were studied successfully by using the quasi-harmonic Debye model. The influence of pressure on thermal expansion coefficient and Debye temperature is greater than that of temperature. The heat capacity decreases with the increase of pressure. At high temperature and high pressure, the heat capacity approaches the Dulong-Petit limit.

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Keywords

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