Abstract
Magnetic and electronic properties of Fe4N(111)/MoS2(root 3 X root 3) superlattices are investigated by first-principles calculations, considering two models: (I) (FeFeII)-Fe-I-S and (II) N-S interfaces, each with six stacking configurations. In model 1, strong interfacial hybridization between (FeFeII)-Fe-I and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 mu(B) for Mo located on top of Fe-I. For model II, no magnetism is induced due to weak N-S interfacial bonding, and the semiconducting nature of monolayer MoS2 is preserved. Charge transfer between MoS2 and N results in p-type MoS2 with Schottky barrier heights of 0.5-0.6.eV. Our results demonstrate that the interfacial geometry and hybridization can be used to tune the magnetism and doping in Fe4N(111)/MoS2(root 3 X root 3) superlattices.