Abstract:

In this paper, the first-principle calculation shows that Cr/Fe δ-type doping was an effective method to adjust the electromagnetic properties of single MoS₂ layer. Different from ferromagnetic semi-metallicFe δ-type MoS₂, Cr and Fe alternately co-doped MoS₂ exhibited semi-ferromagnetism. The 3d orbits of Cr and Fe are strongly coupled with the p state of their nearest neighbor S. The virtual hopping between them followed the GKA rule. Therefore, the antiferromagnetic superexchanged interaction between Cr and Fe results in the ferromagnetic properties of the system. The results showed that three-dimensional doping in monolayer MoS₂ provided an effective way to generate one-dimensional spin-polarized transmission channels.

Key words: first principle, monolayer MoS₂, electromagnetics, semimetallic ferromagnetism, virtual hopping, spin polarization