Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

Using first-principles calculations, we found that Cr/Fe delta-type doping is an effective approach to modulate the electronic and magnetic properties of monolayer MoS2. Distinguished from ferromagnetic half-metallic Fe delta-type doped MoS2, Cr and Fe alternately delta-type codoped MoS2 presents half-metallic ferrimagnetism. The 3d orbitals of Cr and Fe strongly couple with the p states of their nearest neighbor S, and virtual hopping between them follows the GKA rules, thus the antiferromagnetic superexchange interaction between Cr and Fe produces the ferrimagnetic nature of the system. Our results indicated that the 3d delta-type doping in monolayer MoS2 provides an effective approach to produce a one dimensional spin-polarized transport channel.