First-principles investigation on anti-perovskites on Rb3OX (X=Cl, Br, I): Promising compounds for high performance photovoltaics and thermoelectric

In this comparative study, we present structural, mechanical, electronic, optical, and thermoelectric aspects of the cubic inverse-perovskites Rb3OX (where X = Cl, Br, I). The work is done using Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave method (FP-LAPW) in the framework of density functional theory (DFT). The structural and thermodynamical stability has been confirmed by the enthalpy of formation, cohesive energy, and various elastic, and mechanical parameters. Electronic properties reveal their semiconducting nature. The calculations have also been done for various optical aspects like complex dielectric functions, reflectivity, refractive index, and electron energy loss and extinction coefficient. Additionally, physical behaviour has been assessed by thermoelectric properties temperature dependent aspects like Seebeck coefficients, power factors, the figure of merits, and thermal and electrical conductivities were examined by the BoltzTraP code. Our investigated Rb3OX (X = Cl, Br, I) inverse perovskites deliver a fertile base that can progress the complete performance for thermoelectric submissions for renewable energy generators.