Magnetism by Interfacial Hybridization and p-type Doping of MoS2 in Fe4N/MoS2 Superlattices: A First-Principles Study

摘要

Magnetic and electronic properties of Fe4N(111)/ MoS2(√3 X √3) superlattices are investigated by first-principles calculations, considering two models: (I) Fe~IFe~(II)—S and (II) N—S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between Fe~I/Fe~(II) and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 μ_B for Mo located on top of Fe1. For modelII, 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(√ 3 X √ 3) superlattices.