Ab-initio investigation of electronic and optical properties of vanadium pentoxide (V2O5)

Abstract

DFT is used for making first-principles calculations of electronic and optical properties of V2O5 in its orthorhombic phase, by employing Augmented Plane Waves[Formula: see text][Formula: see text][Formula: see text]local orbital method with Generalized Gradient Approximation and Perdew–Burke–Ernzerhof potential to account for exchange–correlation interactions. The stability of the material is checked through the calculation of cohesive energy and Bader charge analysis is done to find out the electronic charges on different atoms in the unit cell. A DOS gap of about 2.1[Formula: see text]eV and a direct band gap of about 1.85[Formula: see text]eV just above the Fermi level is found to occur on using DFT, which is lower than the experimental value of 2.77[Formula: see text]eV. On using the DFT[Formula: see text][Formula: see text][Formula: see text]U method, with [Formula: see text][Formula: see text]eV for Vanadium, a DOS gap of about 2.8[Formula: see text]eV and an indirect band gap of about 3.0[Formula: see text]eV are found to occur, which are closer to the experimental result, showing that the DFT+U method better accounts for electronic properties of V2O5. The optical properties, such as dielectric function, reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss function also investigated for V2O5 by using DFT.