Open Access

ARTICLE

Study of electronic structure, elastic and thermodynamic properties of Cu₂MgSnS₄ under different pressures

H. J. Hou^a,*, Su Fan^a, H. Y. Wang^a, W. X. Chen^a, X. W. Lu^a, S. R. Zhang^b, L. H. Xie^c

a School of Materials 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(2), 189-200. https://doi.org/10.15251/CL.2024.212.189

Received 05 December 2023; Accepted 20 February 2024;

Abstract

The electronic structure, elastic and thermodynamic properties of Cu₂MgSnS₄ was studied based on density functional theory (DFT). The results show that Cu₂MgSnS₄ is a direct bandgap semiconductor. The B/G of Cu₂MgSnS₄ is greater than 1.75, indicating that Cu₂MgSnS₄ is a ductile material. Through the study of thermodynamic properties, it is found that the temperature increases, the bulk modulus B and Debye temperature θ decrease, while the heat capacity C_v, entropy S, Grüneisen constant γ and thermal expansion coefficient increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye temperature θ increases, while the entropy S, Grüneisen constant γ and heat capacity C_v decrease.

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Keywords

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