Tianjing Li1,*, Min Yao1, Wei Li1, Yue Yang1, Luping Qu1, Haijun Hou2, Hongli Guo3
Chalcogenide Letters, Vol.23, No.5, 2026, DOI:10.32604/cl.2026.080386
- 02 June 2026
Abstract This study focuses on monoclinic system AgSbS2, 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 (a = 12.82 Å, b = 4.41 Å, and c = 13.19 Å). Furthermore, electronic structure analysis identifies AgSbS2 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 B/G criterion, reveal excellent ductility. As for the optical properties, the static More >