A first principle investigation of electronic, mechanical, optical and transport properties of A2AgAlI6(A = Rb, K, Na) for energy harvesting

The structural, elastic, and optoelectronic properties of cubic double halide perovskites A(2)AgAlI(6) (A = Na, K, Rb) were calculated using the full potential linearized augmented plane wave method. The structural stability of these materials was demonstrated using Goldsmith's tolerance and modified tolerance. The optoelectronic properties were analyzed using the complex dielectric function and density of states. The potential application of this compound is indicated by the absorption and conduction of light in the visible spectrum. The direct bandgap values of 1.77 eV, 1.74 eV, and 1.64 eV for the compound A(2)AgAlI(6) (A = Rb, K, Na) suggest its usefulness in solar panels. The electrical and thermal conductivities, and Seebeck coefficient of A(2)AgAlI(6) (A = Rb, K, Na) were also determined.

Automated summary

In this study, the structural, elastic, and optoelectronic properties of cubic double halide perovskites A(2)AgAlI(6) (A = Na, K, Rb) were calculated and their potential application in solar panels was indicated.