Search

In this research, we analyzed geometrical, mechanical, optoelectronic and thermoelectric (TE) properties of two halide double perovskites, K2InSbI6 and K2InSbF6, through first-principles methodologies. Both materials exhibit strong thermodynamic stability, showing non-magnetic states and consistent cubic symmetry, confirmed by geometry evaluations, tolerance factor, and negative enthalpy values. The electronic assessment indicates semiconducting features, with bandgaps at 0.29 eV for K2InSbI6 and 2.01 eV for K2InSbF6, mostly resulting from interactions among In and Sb states near the Fermi surface. Optical characteristics reveal high ultraviolet light absorption, with onset edges extending into visible wavelengths. Furthermore, these compounds show very low reflection and excellent optical conductivity, positioning them as strong candidates for optoelectronic applications. TE evaluations indicate notable efficiency, with ZT values nearing 0.55 for K2InSbI6 and approximately 0.9 for K2InSbF6 at ambient temperatures. These results suggest that K2InSbI6 and K2InSbF6 hold potential in optoelectronic and TE uses due to their advantageous stability, adjustable bandgaps, and promising performance. [ABSTRACT FROM AUTHOR]