First-Principles Study on the Spintronic Properties of MoS2

Using first-principles density functional theory (DFT) calculations, this research systematically investigates the effects of transition metal (TM) doping and tensile strain on the electronic and magnetic properties of monolayer MoS2. The results demonstrate that incorporated TM atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) induce localized magnetic states primarily through their d-orbital hybridization, as confirmed by detailed electronic structure analysis. The doped systems exhibit remarkable strain tolerance with reversible magnetic modulation - particularly, Fe-doped MoS2 shows a 1.24 mu B magnetic moment transition at 6-10% strain, while Cu-doped systems display a more pronounced 3.44 mu B change at 8-10% strain. Formation energy analysis identifies Sc and Ti as the most thermodynamically favorable dopants. Furthermore, double doping studies reveal distance-dependent magnetic coupling, with antiferromagnetic (AFM) to ferromagnetic (FM) transitions occurring at specific dopant separations. These findings provide fundamental insights for designing strain-tunable MoS2-based spintronic devices.