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.