Abstract
A cubic perovskite RbSrF3 structure has been doped with hydrogen and potassium, and their comparative study was carried out for the structural, electronic, and optical parameters. Self -consistent computation of ultra-soft pseudopotential plane-wave along with generalized gradient approximation (GGA) with Perdew Burke Ehrenzorf (GGA-PBE) exchange-correlation potential under the first principle is used for the computation of properties. Evaluated opti-mized lattice constant for Pm3m supercell is in good agreement with the already reported results and the bandgap reduces to a desired value for the "K" and "H" doping concentrations from 0% to 0.55%, this reduction is useful for water splitting and photovoltaic applications. The localized electrons for different bands are explained by DOS and PDOS. The optical properties for pure and H, K doped RbSrF3 have been recognized by allocating the maximas obtained after calculations. This was the first-ever comparative theoretical study of this type for RbSrF3 compound with the potassium and hydrogen dopants as far as our knowledge.