Comparative studies on magnetic properties of Mn/Fe codoped ZnS nanowires

Abstract We studied magnetic properties of Mn and Fe codoped ZnS nanowires (NWs) using the first-principles calculations. Our results indicate that the doped ZnS NWs tend to adopt the ferrimagnetic (FiM) configuration with and without surface dangling bonds. To obtain ferromagnetic (FM) configuration, we considered effects of both defects and anion codoping. We found that S vacancies facilitate FM states; the FM state is lower in energy than the FiM state by as much as 0.219 eV. We further replaced an S atom by a C atom and found that the C atom prefers to substitute the S atom connecting the Mn and Fe atoms. The FM states are lower in energy than the FiM states by 0.361 and 0.641 eV. Such large energy differences imply that room temperature ferromagnetism can be expected in these systems.