Open Access

ARTICLE

Theoretical exploration of the structure and physical properties of AgAlSe₂

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

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
d School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, 418008, China

* Corresponding Author:

Chalcogenide Letters 2025, 22(10), 917-927. https://doi.org/10.15251/CL.2025.2210.917

Received 04 July 2025; Accepted 29 October 2025;

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.

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Keywords

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