Ab initio study of the optoelectronic and thermal properties of double perovskites

Abstract

This thesis work aims to study double perovskites by numerical simulation calculation which allowed improved comprehension of the thermal and optical characteristics of these materials, perovskites are promising materials for optical and thermal applications, simulations showed that the band gap of perovskites is sensitive to the chemical composition and crystal structure and that the addition of ions can reduce the width of the band gap and increase the optical response, the simulations also revealed that the conductivity thermal properties of the atoms in the material and that this conductivity, Ab-inition studies thus provide valuable information for the creation of novel materials for thermal and optical uses, additionally, Wien2k software is used to simulate and optimize heterojunction PSCs with the suggested structure, this study's objective is to examine how well PSC with active layers of Cs₂ZnPbCl₆ and Cs₂ZnPbBr₆perovskite as permeable layer. The work uses the WIEN2k code and DFT to investigate the double perovskite compounds Cs₂ZnPbCl₆ and Cs₂ZnPbBr₆, The compounds exhibit strong electrical conductivity, high thermoelectric performance, and a stable cubic structure. The thermal conductivity patterns indicate an increase with temperature, and the Seebeck coefficients are excellent. Applications for the compounds in thermoelectric generators, in particular, hold promise for sustainable energy, additionally, the study validates the compounds' mechanical stability, which is essential for real-world device applications, these discoveries advance our knowledge and use of double perovskite materials, additionally, the double perovskite materials under investigation have a favorable At room temperature, their thermodynamic and thermoelectric qualities show promise for use in thermoelectric technology, as evidenced by their figure of merit.