First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2

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 x 4 monolayer MoS2, 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 MoS2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 mu B are obtained forX = 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.