Theoretical investigations of optoelectronic and transport properties of Rb2YInX6 (X = Cl, Br, I) double perovskite materials for solar cell applications

The double perovskite-based materials have attracted considerable attention of scientists owing to their potential applications in optoelectronic and transport properties. Here, we report the optoelectronic and transport properties of Rb2YInX6 (X = Cl, Br, I) double perovskites by DFT computations. By computing tolerance factor (tG), enthalpy of formation (ΔHf) and lattice constant (ao), the thermodynamic and structural stabilities are verified. The energy bandgap computations for Rb2YInX6 gives direct bandgap having values 3.05, 2.60 and 2.20 eV for Cl, Br and I based compositions respectively. Optical absorption calculations executed within the energy range of 2–8 eV which validate its use in optoelectronic applications like solar cells. Using semi classical Boltzmann theory computed values of ZT illustrates that Rb2YInBr6 is fairly good candidate for transport applications. These compounds may attain consideration in optoelectronic and thermoelectric properties.