Ab initio study of iron-doped zinc oxide for efficient dye degradation

First principle calculations were performed on iron doped zinc oxide (Fe-ZO) to reduce its bandgap to optimize its visible light absorption. The doping of iron in the ZO is done via supercells of Zn_1-xFe_xO. The doped systems are analyzed using generalized gradient approximation plane wave pseudopotential on density functional theory, or local density approximation and LDA + U with PBE. The computational analysis reveals that the bandgap reduced with increasing dopant concentration. Furthermore, a robust absorption is observed toward the visible region of the spectrum. This enhances its ability as a photochemical material to increase degradation rates of industrial grade dyes.