Investigation of Structural, Electronic, Magnetic and Thermoelectric Properties of Vacancy-Ordered Palladium-Based Perovskites A₂PdCl₆ (A = K, Rb, Cs) for Optoelectronic and Energy Applications

Context and Methods Palladium-based vacancy-ordered perovskites A₂PdCl₆ (A = K, Rb, Cs) exhibit promising structural, electronic, magnetic, and thermoelectric properties. They crystallize in an Fm3̅m symmetry, with electronic transitions dominated by Pd d- and Cl p-orbitals. Their thermoelectric efficiency depends on electrical conductivity, Seebeck coefficients, and thermal conductivity. Density functional theory (DFT) calculations were performed using WIEN2k with the PBE functional, incorporating spin-orbit coupling where necessary. Electronic properties were analyzed via density of states (DOS) and band structure calculations. Thermoelectric properties were evaluated using Boltzmann transport theory via BoltzTraP. The figure of merit (ZT) was computed to assess thermoelectric efficiency. Magnetic properties were studied through spin-orbit coupling effects. These insights highlight the potential of A₂PdCl₆ for sustainable energy and electronic applications.