Open Access

ARTICLE

Electronic structure, optical properties, and elastic properties of solar material CuInSe₂ from theoretical simulation

T. J. Li^a,*, Y. Yue^a, L. P. Qu^a, H. J. Hou^b, S. H. Fan^b, H. L. Guo^c

a Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China
b School of Materials Engineering, Yancheng Institute of Technology, Yancheng, 224051, China
c College of Electronic and Information Engineering, Yangtze Normal University, Fuling, 408000, Chongqing, China

* Corresponding Author:

Chalcogenide Letters 2025, 22(6), 529-540. https://doi.org/10.15251/CL.2025.226.529

Received 24 March 2025; Accepted 13 June 2025;

Abstract

This work uses the theoretical method to calculates and analyzes a series of properties of the crystal such as electronic structure, optical properties, and elastic constants. The results show that the optimized structural parameters of the CuInSe₂ is close to the experimental values. The analysis of various parameters of optical properties shows that the crystal is transparent for incident light with energy greater than 25 eV. Furthermore, the calculation of elastic constants reveals that CuInSe₂ exhibits significant anisotropy and possesses excellent ductility.

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Keywords

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