Abstract
The research discussed investigates the properties of a photocatalytic material containing metal oxides V2O5. X-ray diffraction analysis was used to improve the atomic arrangement in the material, and the generalized gradient approximation (GGA-PBE), was employed in electronic and optical calculations using the CASTEP code to analyze the structural configuration of the V2O5 compound. The optimized structure was used to calculate the electronic band structure and related properties using (GGA-PBE). It was determined that the bandgap of the material is a direct gap (Eg2.20eV)(GGA-PBE), which closely agrees with the experimental energy gap(2.3eV).Additionally, the study indicated that the O2p (valence band) and V4d (conduction band) states make a crucial role in governing the energy gap. The electronic charge density distribution was calculated to explore the chemical bonding properties, and the optical properties showed an increase in absorbance in the visible light region with an increase in particle concentration. Based on these characteristics, V2O5 compound is considered a suitable material for photocatalytic applications.