Structural and optical properties of Fe/Ni:ZnO nanoparticles: experimental and DFT studies
In the present study, Fe/Ni-doped ZnO nanoparticles (i.e., Zn0.90Fe0.10O, Zn0.95Fe0.05O; Zn0.90Ni0.05Fe0.05O and Zn0.85Ni0.05Fe0.10O) were successfully synthesized by the sol–gel technique. Fe/Ni-doped ZnO samples were characterized by X-ray diffraction, scanning electron microscopy, UV–Visible and IR spectroscopy. Structural, spectroscopic and optical properties of these Fe/Ni-doped ZnO nanoparticles were examined as a function of Fe and Ni concentrations. The X-ray diffraction analysis of doped samples confirms the formation of a hexagonal wurtzite structure. In addition, the FTIR spectra of the metal oxide nanoparticles confirm the ZnO nanoparticles. The surface morphological study was made with the help of scanning electron microscope (SEM) and the optical study was studied with the help of UV–Visible spectroscopy (UV–Vis.). The optical band gap, Eg of the diluted magnetic semiconductors was determined from the absorption spectra. The measured values of the band gap energy were found to be 2.88–3.04 eV. In addition, these nanoparticles were modeled as a cluster by density functional theory (DFT) calculations. In this theoretical study, the Zn i O i , Fe-doped Zni−1O i and Fe- and Ni-doped Zni−2O i clusters (i = 6 and 10) were optimized as a wurtzite crystal structure by B3LYP/lanl2dz level. The spin states, structural parameters and the theoretical band gaps of all clusters were performed at same level. The HOMO and LUMO orbitals were visualized by GaussView.
This work is a part of a research Projects OUAP (F)-2013/14 and KUAP (F)-2013/25. We thank Uludag University for the financial support given to the projects. The authors would like to acknowledge Dr. Yunus Kaya for their kind help in experimental and theoretical procedure.
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