Abstract
Here, we computed ground state structural, electronic, and optical properties for ABX3 type Fluro perovskite structure due to enhancing photovoltaic, and owing to solar cell applications. Exploring the effect of K doping on CsSrF3 Perovskite, implemented CASTEP code for first-principles calculations based on DFT along with generalized gradient approximation (GGA) with Perdew Burke Ehrenzorf (GGA-PBE) exchange-correlation potential and ultra-soft pseudo plane wave. Effect of doping at “Cs” sites on electronic structure have been studied here. The compound has a stable cubic pm3m structure with a supercell of 2 × 2 × 1. Doping of “K” at “Cs” site influenced the electronic band structure of CsSrF3 notably by decreasing bandgap and transforming it from indirect bandgap to direct, partial density of state also changes with doping concentration and move towards conduction band. CsSrF3 gives enhanced optical properties and the reduction of bandgap makes it a favorable candidate for optoelectronic and photovoltaic devices.