Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

The overall electronic properties of double perovskite A₂B⁺B³⁺X₆ (A = Cs, B⁺/B³⁺ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B⁺ and B³⁺ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.