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

Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution.

Automated summary

Using first-principles calculations, the magnetic order in 2D TMD monolayers doped with transition metals was investigated, revealing five distinct magnetically ordered states among 35 TMD-dopant pairs. Different dopants result in different magnetic states, with Ni and Ti leading to non-magnetic states, Cr leading to antiferromagnetic states, and Fe, Mn, Co, and V leading to ferromagnetic states for most TMDs except MoTe2. V-doped MoSe2 and WSe2, and Mn-doped MoS2 were identified as the most suitable candidates for achieving room-temperature ferromagnetism at 16-18% atomic substitution.