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

• Published in: Computational and theoretical chemistry 2024-11, Vol.1241, p.114886, Article 114886
• Main Author: Abdul Moiz, Muhammad
• Format: Article
• Language: English
• Subjects: Band Gap Engineering; Density Functional Theory; Dye Degradation; Optical Properties
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114886

[Display omitted] •Iron doping in ZnO significantly reduces the band gap, enhances absorption and making it more efficient for photocatalytic applications.•The highest Fe doping concentration (Zn0.9372Fe0.0625O) gives the lowest formation energy, implying its high stability and ease of formation.•Enhanced photocatalytic dye degradation is attributed to the reduced band gap and increased surface area for adsorption. 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 Zn1-xFexO. 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.