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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.

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