Screening Transition Metal-Doped V2O5 Nanostructures as Efficient Photocatalysts for Textile Dye Effluent Degradation: A DFT Analysis

In this study, the photocatalytic dye degradation performance of pristine V2O5 and transition metal (TM) atoms such as Co, Cu, Fe, Mn, Ni, and Zn doped V2O5 nanostructures were evaluated by using density functional theory calculations. Meta-generalized gradient approximation (MGGA) was used as energy functional. The photocatalytic performance is assessed based on band structure, density of states, optical absorption, effective mass, and band edge potentials. The calculated bandgap of all TM-doped V2O5 shows a decreasing energy gap value compared with pristine V2O5. Among the various dopants, Zn-doped V2O5 has lower formation energy and effective mass of 0.34 me, and the calculated valence and conduction band edge potential are 1.23747 and −0.42378 eV, respectively. This shows that among the dopants, Zn-doped V2O5 shows promising characteristics to act as an efficient photocatalyst for textile effluent degradation.