@Article{CL.2025.2210.917,
AUTHOR = {T. J. Li, Y. Yue, L. P. Qu, H. J. Hou, S. H. Fan, H. L. Guo, S. R. Zhang},
TITLE = {Theoretical exploration of the structure and physical properties of AgAlSe<sub>2</sub>},
JOURNAL = {Chalcogenide Letters},
VOLUME = {22},
YEAR = {2025},
NUMBER = {10},
PAGES = {917--927},
URL = {http://www.techscience.com/CL/v22n10/64828},
ISSN = {1584-8663},
ABSTRACT = {The material AgAlSe<sub>2</sub>, 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 AgAlSe<sub>2</sub> was assessed through its elastic 
constants, confirming its structural integrity. Electronic property analysis reveals that 
AgAlSe<sub>2</sub> exhibits semiconducting behavior, featuring a direct band gap of approximately 
1.1377 eV. },
DOI = {10.15251/CL.2025.2210.917}
}