Theoretical exploration of the structure and physical properties of AgAlSe2
T. J. Lia,*, Y. Yuea, L. P. Qua, H. J. Houb, S. H. Fanb, H. L. Guoc, S. R. Zhangd
Chalcogenide Letters, Vol.22, No.10, pp. 917-927, 2025, DOI:10.15251/CL.2025.2210.917
Abstract The material AgAlSe2, which adopts a chalcopyrite crystal structure, has attracted
significant attention owing to its promising functional properties. To further explore its
characteristics, theoretical method was conducted to explore its elastic behavior, electronic
structure, dynamic stability, and thermodynamic features. The lattice parameters and
elastic constants obtained through simulation agrees well with the reported data.
Additionally, the mechanical stability of AgAlSe2 was assessed through its elastic
constants, confirming its structural integrity. Electronic property analysis reveals that
AgAlSe2 exhibits semiconducting behavior, featuring a direct band gap of approximately
1.1377 eV. More >