title: Magnetism by interfacial hybridization and p-type doping of MoS(2) in Fe(4)N/MoS(2) superlattices: a first-principles study.
abstract: Magnetic and electronic properties of Fe4N(111)/MoS2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) Fe(I)Fe(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 μB 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(√3 × √3) superlattices.
authors.affiliation: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University , Tianjin 300072, China.
authors.forename: Nan
authors.initials: N
authors.lastname: Feng
authors.forename: Wenbo
authors.initials: W
authors.lastname: Mi
authors.forename: Yingchun
authors.initials: Y
authors.lastname: Cheng
authors.forename: Zaibing
authors.initials: Z
authors.lastname: Guo
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl
authors.forename: Haili
authors.initials: H
authors.lastname: Bai