Study the effect of magnesium doping concentration on structural and optoelectronic response of NaCa1-xMgxF3 fluoro-perovskite: First-principles computation

Abstract

Methodology of all-electron self-consistent ultra-soft pseudopotential plane wave in PBE Generalized Gradient density approximations have been applied to investigate structural, electronic and optical properties of cubic pure and magnesium doped NaCaF3 fluoro-perovskite. Our evaluated optimized structural parameters for pure NaCaF3 are well in agreement with the already reported results and optimized structural parameters for magnesium doped (1.41 %, 2.82 % and 4.23 %) NaCaF3 are reported first time. The electronic band structure calculation for pure and magnesium doped NaCaF3 has revealed a direct band transition with the bandgap values of 4.773 eV–3.325 eV, respectively. The degree of localized electrons in different bands is confirmed by total and partial densities of states. The transitions in optical properties of pure and magnesium doped NaCaF3 material were recognized by assigning corresponding peaks obtained and are discussed in line of structural-electronic determinations. This is the first theoretical study of cubic crystal structure of magnesium doped NaCaF3 as far as we know.