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

Abstract

The structural, elastic, and optoelectronic properties of cubic double halide perovskites A2AgAlI6 (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 A2AgAlI6 (A = Rb, K, Na) suggest its usefulness in solar panels. The electrical and thermal conductivities, and Seebeck coefficient of A2AgAlI6 (A = Rb, K, Na) were also determined.

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO3 by sulfur substitution

“…The absorption coefficient α(ω) is closely related to the dielectric function [65,74]. The plasmon frequency is related to the energy loss function.…”