Electronic and magnetic properties of Re-doped single-layer MoS2: A DFT study

The properties of Re-doped single-layer MoS2 have been investigated by density functional theory (DFT). Four doping configurations are considered, and all of them show large spin polarization. We ascribe the spin polarization of these systems to the single occupation of split 5d orbitals under different crystal fields and the charge transfer from Re atom to single-layer MoS2. Furthermore, our results show that ferromagnetic ground states are favored in these doped systems when different spin orders are considered. These results would be helpful for future MoS2-based spintronic devices. (C) 2016 Elsevier B. V. All rights reserved.