Effect of Ni/Co doping on the electronic properties of zinc oxide: Density functional theory calculations

Abstract

We investigated the effects of Ni and Co doping on zinc oxide (ZnO) properties using density functional theory (DFT). The findings reveal that dopants induce a ferromagnetic behavior in ZnO and lead to a reduction in the band gap, with Ni demonstrating the most significant reduction from 3.1 eV to 2.6 eV. Furthermore, it has been shown that bond lengths between the atoms Ni-O and Co-O are shorter than the ZnO bond length in the pristine structure. These results expand the potential applications of ZnO in fields like spintronics and electronics, highlighting the importance of dopant incorporation for tailoring ZnO properties. Further research is needed to optimize Ni and Co-doped ZnO for practical applications.