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 dielectric constant ε1(0) is 8.25 and the static refractive index n0 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.
Li et al. (Thu,) studied this question.