Influence of Transition Metal Doping on the Structural and Electronic Behaviour of Quaternary Double Perovskite, Cs2AgInCl6, using First-Principles Calculations

Abstract

Abstract Recently, direct bandgap double perovskites are becoming more popular among researchers in the photovoltaic community owing to their potential to address issues of lead (Pb) toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, In-Ag based direct bandgap double perovskite, Cs2AgInCl6 (CAIC), is treated with transition metal doping to improve its material properties. Investigations of structural and electronic properties of Cu-doped CAIC, Cs2Ag1−xCuxInCl6, are done using ab-initio calculations with density functional theory (DFT) and virtual crystal approximation (VCA). With the introduction of Cu-dopant, obtained results show improvement in the structural and electronic behaviour of CAIC. Based on obtained results, transition metal (Cu) doping is a viable means of treating double perovskites - by tuning their material properties suitable for an extensive range of photovoltaics, solar cells and optoelectronics.