Open Access

ARTICLE

Theoretical Simulation of the Physical Properties of Solar Energy Material α-Cu₂Se

S. H. Fan^1,*, Y. S. Song¹, H. J. Hou¹, H. L. Guo², S. R. Zhang³

1 School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China
2 College of Electronic and Information Engineering, Yangtze Normal University, Fuling, Chongqing, 408000, China
3 Department of Optoelectronics, Huaihua University, Huaihua, 418000, China

* Corresponding Author: S. H. Fan. Email:

Chalcogenide Letters 2025, 22(12), 987-997. https://doi.org/10.15251/CL.2025.2212.987

Accepted 10 September 2025; Issue published 01 December 2025

Abstract

Using first-principles calculations, the physical behavior of α-Cu₂Se are thoroughly examined. The computed structural parameters align closely with experimental data. Through computational analysis, the electronic properties for α-Cu₂Se are determined. Additionally, mechanical characteristics-including bulk modulus B, shear modulus G, Young’s modulus E, and B/G are evaluated under varying pressure conditions. Furthermore, the optical properties are investigated. The study reveals that α-Cu₂Se exhibits a direct bandgap of 0.782 eV, indicating its promising potential for optoelectronic applications.

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Keywords

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