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

• Rb 2 YInX 6 (X = Cl, Br, I) double perovskites have highly structural stability determined from volume-energy optimization and negative formation energy. • Direct bandgap in the range of 3.05–2.20 eV make them more attractive materials. • The Rb 2 YInBr 6 have large value of figure of merit which means it has largest conversion efficiency to convert thermal energy into electrical energy. 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 Rb 2 YInX 6 (X = Cl, Br, I) double perovskites by DFT computations. By computing tolerance factor (t G) , enthalpy of formation (ΔH f) and lattice constant (a o), the thermodynamic and structural stabilities are verified. The energy bandgap computations for Rb 2 YInX 6 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 Rb 2 YInBr 6 is fairly good candidate for transport applications. These compounds may attain consideration in optoelectronic and thermoelectric properties. [ABSTRACT FROM AUTHOR]