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ARTICLE

Theoretical study on structural, electronic structure, elastic and optical properties of α-Cu₂S

Y. Jie^a, S. R. Zhang^a,*, H. J. Hou^b, L. H. Xie^c

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

* Corresponding Author:

Chalcogenide Letters 2023, 20(12), 903-913. https://doi.org/10.15251/CL.2023.2012.903

Received 07 September 2023; Accepted 18 December 2023;

Abstract

Based on the first-principles method, the electronic structure, mechanical and optical properties of α-Cu₂S are studied. The results show that the optimized structural parameters are in good agreement with the experimental value. The energy band structure and density of states of α-Cu₂S is obtained by calculation and analysis. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio are calculated at different pressures. At last, the dielectric function, refractive index, absorption coefficient and reflectivity of α-Cu₂S is analyzed. It was found that α-Cu₂S is a direct bandgap with a band gap of 1.2 eV and has good potential for optoelectronic applications.

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Keywords

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