Probing structural, mechanical, electronic, optical, and transport properties of K2InSbX6 (X = Cl, Br) for optoelectronic and thermoelectric applications: DFT investigation.

This article introduces and examines a new type of lead-free double perovskites, K₂InSbX₆ (X = Cl, Br) for their potential use in optoelectronic and thermoelectric devices. The investigation is conducted through theoretical exploration. The physical features of the materials were investigated using density functional theory. Both compounds are found stable in their cubic structure. Elastic constants and negative formation energies computed for K₂InSbX₆ demonstrate its mechanical and thermodynamic stability. According to the computed Poisson, Pugh's ratio, and anisotropy, both materials are brittle and show anisotropic behavior. Furthermore, the calculated findings show that K₂InSbCl₆ and K₂InSbBr₆ have direct bandgap values of 1.31 and 1.22 eV, respectively. Optical analysis reveals a notable ability to absorb visible and near-UV radiation. Perovskite K₂InSbX₆'s excellent light absorption capabilities and narrow band gap make it a great choice for utilization in solar cell applications and other optoelectronic devices. Furthermore, the findings of transport characteristics indicate that the materials possess exceptional electrical and thermal conductivity and are projected to exhibit optimal thermoelectric capabilities at a temperature of 300 K. [ABSTRACT FROM AUTHOR]