Structural, mechanical and dynamical stabilities of K2NaMCl6 (M: Cr, Fe) halide perovskites along with electronic and thermal properties

The K2NaMCl6 (M: Cr, Fe) perovskites are structurally, mechanical and thermodynamically stable in Cubic phase. The electronic structure signifies the presence of semiconducting nature. Due to semiconducting band profile, these materials have high zT∼1.5. Thereby, signifying the potential application of these perovskites for thermoelectric applications. Variation of zT with temperature.