Effect of Fe doping on the photocatalytic activity of ZnO nanoparticles: experimental and theoretical investigations

Pure and Fe doped ZnO nanoparticles were prepared by a facile and cost-effective co-precipitation method. The X-ray diffractograms (XRD) reveal that the grown nanoparticles are hexagonal in structure and the crystallite sizes are in the range of 27–28 nm. The transmission electron microscope (TEM) micrographs confirmed the spherical nature of the grown particles and the Fourier transform-infrared (FT-IR) studies confirmed the presence of Zn–O bonding in the prepared nanoparticles. Additionally, the presence of the constituent elements is confirmed with XPS analysis. The optical bandgap of the prepared nanoparticles are calculated as 3.28, 3.19 and 3.08 eV for ZnO, ZnO–Fe 10 at.% and ZnO–Fe 20 at.%, respectively. The photocatalytic dye degradation efficiency against methylene blue, is 68.52, 73.96, and 87.92, respectively. To validate the photocatalytic activity, a DFT based calculation was performed to measure the band edge positions of the pure and Fe doped ZnO nanostructures, and the obtained results are well supported by the experimental results.