Theoretical exploration of the structure and physical properties of AgAlSe2

Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China; T. J. Li; Y. Yue; Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China; L. P. Qu; Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China; H. J. Hou; School of Materials Engineering, Yancheng Institute of Technology, Yancheng, 224051, China; S. H. Fan; School of Materials Engineering, Yancheng Institute of Technology, Yancheng, 224051, China; H. L. Guo; College of Electronic and Information Engineering, Yangtze Normal University, Fuling, 408000, Chongqing, China; S. R. Zhang; School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, 418008, China

doi:10.15251/cl.2025.2210.917

journal article·2025-11-01Open access

Theoretical exploration of the structure and physical properties of AgAlSe2

Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China, T. J. Li, Y. Yue, Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China, L. P. Qu, Institute of Automotive and Traffic Engineering, Yancheng Polytechnic College, Yancheng 224005, China, H. J. Hou, School of Materials Engineering, Yancheng Institute of Technology, Yancheng, 224051, China, S. H. Fan, School of Materials Engineering, Yancheng Institute of Technology, Yancheng, 224051, China, H. L. Guo, College of Electronic and Information Engineering, Yangtze Normal University, Fuling, 408000, Chongqing, China, S. R. Zhang, School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, 418008, China

Chalcogenide Letters· Volume 22· Issue 10

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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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OpenAlex topics: Chalcogenide Semiconductor Thin Films · Copper-based nanomaterials and applications · Advanced Thermoelectric Materials and Devices

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