@Article{cl.2026.080386,
AUTHOR = {Tianjing Li, Min Yao, Wei Li, Yue Yang, Luping Qu, Haijun Hou, Hongli Guo},
TITLE = {First-Principles Insights into the Structural and Physical Properties of AgSbS<sub>2</sub>},
JOURNAL = {Chalcogenide Letters},
VOLUME = {23},
YEAR = {2026},
NUMBER = {5},
PAGES = {--},
URL = {http://www.techscience.com/CL/v23n5/67561},
ISSN = {1584-8663},
ABSTRACT = {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.},
DOI = {10.32604/cl.2026.080386}
}