DFT investigations of optoelectronic and electronic transport properties of Li-based double perovskites for energy storage applications

Abstract

Abstract Because of their non-toxicity as well as environmental stability, Li-based double perovskites are an excellent choice for energy storage, optoelectronic, as well as thermoelectric uses. This density functional theory (DFT) study looks at the physical attributes of the Li2AgBiY6(Y = Cl, Br, I), which might benefit thermal and optoelectronics uses. The Born stability criteria, tolerance factor, and formation energy are calculated for structural stability in the cubic phase. The computed indirect band gaps for Li2AgBiY6(Y = Cl, Br, and I) ensure maximum UV and visible spectrum absorption. As a result, all of the double perovskites investigated are often utilized in optoelectronic purposes like solar cells, photo-catalysts, and LED. The electrical conductivity, thermal conductivity, and the Seebeck coefficient are used to investigate transport qualities. Li2AgBiY6(Y = Cl, Br, and I) compounds double perovskites having ZT indices 0.57 and 0.56, respectively, highlighting their importance for thermoelectric devices.