TY  - EJOU
AU  - Fan, S. H. 
AU  - Song, Y. S. 
AU  - Hou, H. J. 
AU  - Guo, H. L. 
AU  - Zhang, S. R. 

TI  - Theoretical Simulation of the Physical Properties of Solar Energy Material α-Cu<sub>2</sub>Se
T2  - Chalcogenide Letters

PY  - 2025
VL  - 22
IS  - 12
SN  - 1584-8663

AB  - Using first-principles calculations, the physical behavior of α-Cu<sub>2</sub>Se are thoroughly examined. The computed
structural parameters align closely with experimental data. Through computational analysis, the electronic properties
for α-Cu<sub>2</sub>Se 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-Cu<sub>2</sub>Se exhibits a direct bandgap of 0.782 eV, indicating its promising potential
for optoelectronic applications.
KW  - α-Cu<sub>2</sub>Se; electronic structure; optical properties; elastic

DO  - 10.15251/CL.2025.2212.987