DFT Study of Structural, Electronic, Thermoelectric and Elastic Properties of KPdX3 (X = F, Cl, Br, and I) Perovskites

Abstract Over the last two decades, perovskites have attracted researchers’ attention due to their fascinating physical properties for different components in the electronic industry. Here, we have investigated the electronic structure and thermoelectric properties of KPdX 3 (X = F, Cl, Br, I) perovskites using Density Functional Theory (DFT). Initially, the structure of all the compounds was relaxed, and the optimized lattice parameters were obtained using the PBE functional. The phonon dispersion spectrum obtained for all compounds indicated a dynamically stable nature for these perovskites. The analysis of the electronic band structure showed metallic nature for KPdX 3 . The calculated elastic properties offer elastic stability and ductility for KPdX 3 . The appropriate values of thermoelectric parameters show the potential of these KPdX 3 for thermoelectric applications. Moreover, the thermoelectric performance of these compounds can be further improved by tuning the thermal conductivity by selecting an appropriate cation as a dopant. The thermoelectric properties of KPdX 3 can guide future experimental and theoretical studies.