Optical Band Gap Tuning, DFT Understandings, and Photocatalysis Performance of ZnO Nanoparticle-Doped Fe Compounds

Iron-doped Zinc oxide nanoparticles were produced by the sol-gel combustion method. This study aims to see how iron doping affects the structural, optical, and photocatalytic characteristics of ZnO composites. XRD examined all samples to detect the structural properties and proved that all active materials are a single hexagonal phase. The morphology and particle size were investigated by TEM. Computational Density functional theory (DFT) calculation of the band structure, density of state, and charge distributions for ZnO were investigated in comparison with ZnO dope iron. We reported the application results of ZnO doped Fe for Methylene blue dye removal under photocatalytic degradation effect. The iron concentrations affect the active material's band gap, producing higher photocatalytic performance. The acquired results could be employed to enhance the photocatalytic properties of ZnO.

Automated summary

Iron-doped zinc oxide nanoparticles were synthesized using the sol-gel combustion method. The effects of iron doping on the structural, optical, and photocatalytic properties of ZnO composites were investigated. XRD analysis confirmed the single hexagonal phase of all samples, while TEM analysis revealed the morphology and particle size. Density functional theory calculations were performed to compare the band structure, density of states, and charge distributions between ZnO and iron-doped ZnO. The results showed that iron concentration influenced the band gap and enhanced the photocatalytic performance of ZnO.