Structural, electronic and optical properties of Nb-doped β-V2O5 by first principles calculation

This article reports on how the Niobium (Nb) doping affects the structural, electronic and optical properties of beta phase Vanadium Pentoxide (beta-V2O5) by conducting first principles calculation using CASTEP program from local density approximation ( LDA) based on density functional theory (DFT). The electronic band structure and density of states (DOS) of beta-V2O5:Nb have been discussed in details comparatively with the undoped beta-V2O5. After geometric optimization, the lattice constants of beta-V2O5 were changed significantly. Nb doping causes a downward movement in the conduction band (CB) edge of about 0.453 eV compared to that in pure beta-V2O5 material. The reflectivity-, absorption coefficient-, and conductivity-spectra, real and imaginary part of the dielectric function, refractive index as well as loss function have been explored for describing the optical properties. Conductivity increases significantly for Nb doping. Our computed results are in good agreement with the previous theoretical and experimental findings. This study reveals that Nb doped beta-V2O5 can be utilized effectively as an electrode material in alkaline-ion batteries, high value capacitors along with other opto-electronic devices.