This study investigates the electronic and magnetic properties of iron (Fe) doped molybdenum disulfide (MoS2) monolayers through first-principles calculations based on density functional theory (DFT). Utilizing the GGA-PBE exchange-correlation functional and projector augmented-wave (PAW) pseudopotentials within the Quantum ESPRESSO framework, we simulated a 4 × 4 × 1 supercell wherein two Mo atoms are substituted by Fe. While the pristine MoS2 monolayer is confirmed to be a non-magnetic, direct-bandgap semiconductor with a gap of 1.76 eV, spin-polarized density of states (DOS) analyses demonstrate that Fe doping induces a highly spin-polarized, DOS-based half-metallic ferromagnetic ground state. Specifically, the majority-spin channel exhibits metallic behavior, whereas the minority-spin channel retains a semiconducting bandgap of 1.155 eV. The substituted system yields a total magnetic moment of 4.397 μB per supercell, confirming the establishment of stable diluted ferromagnetism. Furthermore, mean-field estimations predict a Curie temperature of 508 K. The realization of half-metallicity alongside above-room-temperature ferromagnetism underscores the significant potential of Fe-doped 2D MoS2 for advanced spintronic applications and nanoscale magnetic memory devices.
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