TY  - EJOU
AU  - Li, Tianjing 
AU  - Yao, Min 
AU  - Li, Wei 
AU  - Yang, Yue 
AU  - Qu, Luping 
AU  - Hou, Haijun 
AU  - Guo, Hongli 

TI  - First-Principles Insights into the Structural and Physical Properties of AgSbS<sub>2</sub>
T2  - Chalcogenide Letters

PY  - 2026
VL  - 23
IS  - 5
SN  - 1584-8663

AB  - This study focuses on monoclinic system AgSbS<sub>2</sub>, employing first-principles methods to calculate the structural, mechanical, optical, and thermodynamic properties. Specifically, geometry optimization yields a stable atomic structure with optimized lattice constants (<i>a</i> = 12.82 Å, <i>b</i> = 4.41 Å, and <i>c</i> = 13.19 Å). Furthermore, electronic structure analysis identifies AgSbS<sub>2</sub> as a direct bandgap semiconductor with a bandgap of 1.456 eV, where the valence and conduction bands primarily originate from Ag-4d, S-3s, and Sb-5p states. Regarding the elastic properties, the calculated elastic constants, combined with Pugh’s <i>B</i>/<i>G</i> criterion, reveal excellent ductility. As for the optical properties, the static dielectric constant ε<sub>1</sub>(0) is 8.25 and the static refractive index <i>n</i><sub>0</sub> is 2.87. The maximum absorption occurs at a photon energy of approximately 6.62 eV, the maximum reflectivity at about 9.33 eV, and maximum energy loss at 12.17 eV. Finally, the thermodynamic properties are systematically evaluated.
KW  - AgSbS<sub>2</sub>; electronic structure; elastic properties; thermal properties

DO  - 10.32604/cl.2026.080386