Insight on Cu-doping dependent structural, electronic and optical properties of AgZnF3 Fluro-perovskite for solar cell applications: A DFT study

Abstract

The density function theory (DFT) with GGA and PBE was employed to determine the structural, electrical, and optical characteristics of pure and Cu doped AgZnF3 type Fluro-perovskite. The structural properties of composite are calculated in realistic agreement with those testified in the literature. The band gap of the hybrid AgZnF3 is small and indirect. AgZnF3 contained a calculated band width of 1.52 eV. AgZnF3's total electronic properties were principally controlled by the Zn atom, whereas the Zn-d state and the F-p state had a minor impact on its partial electronic properties and state density. Cu doping modified AgZnF3's electrical band structure by narrowing the band gap. With increasing doping concentrations, the partial densities of states, which are likewise impacted by doping concentrations decreased. This material is appropriate for a variety of applications due to the improvement in optical characteristics and decrease in the band gap.