Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS 2 , MoSe MoTe WSe and WS substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among 35 TMD-dopant pairs: non-magnetic (NM), ferromagnetic out-of-plane spin polarization (Z FM), polarized clustered FMs (clustered Z in-plane (X–Y anti-ferromagnetic (AFM) state. Ni Ti dopants result an NM state for all considered TMDs, while Cr anti-ferromagnetically TMDs. Most remarkably, find that V FM except . Finally, show V-doped Mn-doped are most suitable candidates realizing a room-temperature at 16–18% atomic substitution.