Electronic structure of Co-doped ZnO nanorods Electronic structure of Co-doped ZnO nanorods (original) (raw)

Electronic Structure and Optical Properties of Co and Fe Doped ZnO

Journal of Nano Research

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Consequence of cobalt on structural, optical and dielectric properties in ZnO nanostructures.

Physica B: Condensed Matter, 2015

The critical role of cobalt dopant in ZnO nanostructures with different cobalt concentrations has been explored on the basis of structural, optical and dielectric mechanisms. X-ray diffraction (XRD) analysis shows that the Co þ 2 ions replace Zn þ 2 ions in the ZnO matrix, producing lattice strain. Diffused Reflectance Spectroscopy (DRS) shows a red shift in optical energy band gap with increase in cobalt content, along with the presence of transitions in high spin states due to tetrahedrally coordinated cobalt ions. The dielectric characterization explains the disparity in dynamic dielectric parameters like capacitance, dielectric constant, tangent loss, AC conductivity and impedance as a function of frequency. Capacitance and both static and dynamic dielectric constants found to be decreasing with cobalt addition. The anomaly in these pronounced parameters can address the key problems of the material at higher frequencies device operation.