Comparative studies on the magnetic properties of ZnS nanowires doped with transition metal atoms

We comparatively studied the structural and magnetic properties of ZnS nanowires (NWs) doped with one or two transition-metal (TM) atoms (Cr, Mn, Fe, Co, and Ni) using first-principles calculations. The results indicate that the TM atoms prefer to be at the middle position of the NWs and have no tendency to form clusters. The formation energies of doped NWs were smaller than that of the pristine NW, indicating that doing process is an exothermic reaction. All of the NWs had atomlike magnetic moments mainly due to the 3d component of the TM atoms. Significant hybridization was observed between the d states of the TM atoms and the p states of the S atoms. Based on the half-metallic characteristic and long-range ferromagnetic interactions, we demonstrated that the ZnS NWs doped with Cr atoms have great potential for successful implementation into spintronic devices. (C) 2011 American Institute of Physics. [doi:10.1063/1.3573388]