Magnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles study
Online Publication Date2014-03-11
Print Publication Date2014-03-26
Permanent link to this recordhttp://hdl.handle.net/10754/563456
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AbstractMagnetic 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.
CitationFeng, N., Mi, W., Cheng, Y., Guo, Z., Schwingenschlögl, U., & Bai, H. (2014). Magnetism by Interfacial Hybridization and p-type Doping of MoS2 in Fe4N/MoS2 Superlattices: A First-Principles Study. ACS Applied Materials & Interfaces, 6(6), 4587–4594. doi:10.1021/am500754p
SponsorsW.B.M. was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China. Y.C.C. and U.S. were supported by a CRG grant of KAUST.
PublisherAmerican Chemical Society (ACS)