Effect of Strain on K2ScAgCl6 Halide Double Perovskite for Solar and Thermoelectric Applications

This paper investigates halide double perovskite K2ScAgCl6 for the effect of strain on the structure by using full-potential augmented plane wave plus local orbitals FP-APW+lo method based on Density Functional Theory. Structural parameters are investigated using generalized gradient approximation with Perdew-Berke-Ernzerhof for solids (GGA-PBEsol) approximation which shows indirect bandgap of the pristine structure. Compressive strain reduces the bandgap of the structure whereas tensile strain produces a direct band structure. Optical and thermoelectric parameters are computed to observe the effect of strain on K2ScAgCl6 for solar and thermoelectric applications. Absorption, Optical conductivity and Electronic Figure of merit increases, and Energy loss decreases by applying Compressive stain on the material.