Mechanical, optical, and thermoelectric properties of α-BaSnS₃ and β-BaSnS₃.

ABSTRACT: This study explores the mechanical, optical, and thermoelectric properties of α-BaSnS₃ and β-BaSnS₃ through first-principles calculations. The mechanical analysis reveals that both structures exhibit ductile behaviour. Furthermore, phonon dispersion calculations at 0 K show no imaginary frequencies, confirming their dynamical stability. The electronic structure analysis identifies both compounds as indirect bandgap semiconductors, with a bandgap of 1.63 eV for α-BaSnS₃ and 1.12 eV for β-BaSnS₃. Optical property analysis indicates that both compounds exhibit high absorption coefficients, reaching up to ∼10⁶ cm^-1 in the ultraviolet region and approximately ∼10⁵ cm^-1 in the visible spectrum, demonstrating

SUBMITTER: Wang S 

PROVIDER: S-EPMC12004228 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature