Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
Sabyasachi Tiwari, Maarten L. Van de Put, Bart Sorée, William G. Vandenberghe
Abstract
Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS 2 , MoSe 2 , MoTe 2 , WSe 2 , and WS 2 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 MoTe 2 . Finally, we show that V-doped MoSe 2 and WSe 2 , and Mn-doped MoS 2 , are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.