Magnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles study

Nan Feng, Wenbo Mi, Yingchun Cheng, Zaibing Guo, Udo Schwingenschlögl, Haili Bai

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

Magnetic and electronic properties of Fe4N(111)/MoS 2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) FeIFe II-S and (II) N-S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between FeI/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. © 2014 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)4587-4594
Number of pages8
JournalACS Applied Materials & Interfaces
Volume6
Issue number6
DOIs
StatePublished - Mar 11 2014

ASJC Scopus subject areas

  • Materials Science(all)

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