A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

Abstract

The structural, optoelectronic, mechanical and thermoelectric features of Na₂PtX₆ (X = Cl and Br) for renewable energy applications are inspected by means of density functional theory DFT based calculations. Structural and thermodynamic stabilities are guaranteed by the Birch-Murnaghan equations of states, cohesive energy, and formation energy. The examined compounds are ductile, as indicated by the structural parameters and elastic constant analysis. For Na₂PtCl₆ and Na₂PtBr₆, the calculated direct band gaps of 3.20 eV and 2.24 eV ensure that light is absorbed in the visible and ultraviolet wavelength ranges. As a result, these materials are widely employed in solar cell and optoelectronic applications. The Boltztrap code is employed, which is based on the semi-classical Boltzmann transport equations (BTE), in order to investigate the thermoelectric properties. We have computed the electrical and thermal conductivities, Seebeck coefficient, power factor, and figure of merit (ZT) against temperature, carrier concentration, and chemical potential. According to the current study, Na₂PtX₆ (X = Cl and Br) is the most promising thermoelectric material for use in thermo power generation devices at a wide temperature range in the future.