DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb2O5:F)

We report on the effect of fluorine doping on the electronic structure and optical properties of monoclinic niobium pentoxide (B-Nb2O5) as revealed by the first principles calculations. Density functional theory (DFT) along with generalized gradient approximation (GGA) at the revised Perdew-Burke-Ernzerhof (PBEsol) exchange–correlation functional was used in this study. The band calculations revealed that the studied materials are indirect...