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Extended 1D defect induced magnetism in 2D MoS2 crystal

Exploring two dimensional (2D) magnetic materials is important for both fundamental research and practical applications in nanoscale spintronics. Although dispersive doping of atoms in 2D nonmagnetic transition-metal dichalcogenides (TMD) has been broadly studied in recent years, the regular linear substitution inside 2D nonmagnetic TMD is rarely explored. Herein, based on first-principles calculations, we report a series of hybrid magnetic structures formed by linear atomic doping in MoS2 monolayer. We demonstrate that F and Fe atoms linear-doped MoS2 are ferromagnetic semi-metals while Mn and Co atoms linear-doped MoS2 are ferromagnetic semiconductors in their ground states. Except for F dopant, the magnetic ground states of Mn, Fe, or Co atom linear-doped MoS2 are independent of the width of linear defect. The thermal and lattice dynamical stabilities of linear-doped MoS2 monolayer are confirmed with the molecular dynamics simulations and phonon spectra. A ferromagnetic semi-metal or semiconductor to half-metallic ferromagnet transition in doped MoS2 monolayer is revealed with applying strain. Further, atomically thin magnetic zones with different shapes can also be achieved by arranging the dopants. The induced magnetic properties render linear-doped MoS2 a promising material for spintronics in the nanoscale.