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 ma...

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Bibliographic Details
Published in:Materials 2023-03, Vol.16 (7), p.2676
Main Authors: Alharshan, Gharam A, Aboraia, Abdelaziz Mohamed, Uosif, Mohamed A M, Sharaf, Ibrahim M, Shaaban, Essam R, Saad, Mohamed, ALMohiy, Hussain, Elsenety, Mohamed M
Format: Article
Language:English
Subjects:
Analysis
Catalysis
Charge distribution
Density functional theory
Density functionals
doped materials
Energy gap
Hexagonal phase
Iron
Methylene blue
Nanoparticles
Photocatalysis
Photodegradation
Photovoltaic cells
Semiconductors
Sol-gel processes
Spectrum analysis
water purification
Zinc compounds
Zinc oxide
Zinc oxides
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Summary: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.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma16072676