Abstract
We exhibit the investigation of structural, optical, thermoelectric, and electronic properties of A(2)LiInBr(6) (A = Rb, Cs) by applying density functional theory. The calculated bandgap of cubics structure using modified Becke and Johnson (mBJ) potential indicates that the bandgap reduces by replacing cations Rb to Cs. The calculated values appear in the visible energy range. Further, investigation of optical characteristics suggest that they might be used in solar cells. In addition, promising thermoelectric applications demand the small bandgap, which results from a high figure of merit for A2LiInBr6. The computed small bandgap, high optical absorption, and maximum values of the figure of merit (ZT) stipulate Cs2LiInBr6 applicable for solar absorbing cells and energy conversion applications.