First Principles Prediction of the Magnetic Properties of Fe- X 6 ( X = S, C, N, O, F) Doped Monolayer MoS 2

Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe- X 6 clusters ( X = S, C, N, O and F) incorporated in 4 × 4 monolayer MoS 2 , where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O and F. Single Fe and Fe-F 6 substituions make the system display half-metallic properties, Fe-C 6 and Fe-N 6 substitutions lead to a spin gapless semiconducting behavior and Fe-O 6 doped monolayer MoS 2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08 and 2.21 μ B are obtained for X = S, C, N, O and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.