Room temperature ferromagnetism and half metallicity in nickel doped ZnS: Experimental and DFT studies

Abstract

The nickel doped nanocrystalline ZnS thin films were deposited onto glass substrates by chemical bath deposition (CBD). Also ZnS:Ni nanoparticles were synthesized by CBD/co-precipitation method. Powder X-ray diffraction (p-XRD) studies demonstrate that both thin films and nanoparticles correspond to sphalerite (cubic) phase of ZnS with slight shift towards higher 2θ values due to incorporation of nickel in the ZnS lattice. The crystallite sizes estimated by Scherrer equation were 4 and 2.6 nm for ZnNiS thin films and nanoparticles, respectively. Scanning Electron Microscopy (SEM) images reveal that the morphology of thin films is based on quasi-spherical particles with nano scale dimensions. Energy Dispersive X-ray (EDX) spectroscopy confirms that the as-deposited thin films have a stoichiometry consistent with the nickel doped ZnS. Full-potential linearized augmented plane wave (FP-L/APW) method based on spin-polarized density functional theory (DFT) was employed to investigate the electronic and magnetic properties of ZnNiS for the doping concentration. Exchange-correlation functional was studied using generalized gradient approximation (GGA + U) method. Electronic band structures and density of states (DOS) demonstrate 100% spin polarization (half metallicity) with ferromagnetic exchange interactions. Superconducting quantum interference device (SQUID) analysis confirms the theoretical observation of ferromagnetism in nickel doped ZnS. These ZnS based half metallic ferromagnets seem to have virtuous applications in future spintronic devices.