TY - JOUR
T1 - Magnetism by interfacial hybridization and p-type doping of MoS2 in Fe4N/MoS2 superlattices: A first-principles study
AU - Feng, Nan
AU - Mi, Wenbo
AU - Cheng, Yingchun
AU - Guo, Zaibing
AU - Schwingenschlögl, Udo
AU - Bai, Haili
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: W.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.
PY - 2014/3/11
Y1 - 2014/3/11
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563456
UR - https://pubs.acs.org/doi/10.1021/am500754p
UR - http://www.scopus.com/inward/record.url?scp=84896901417&partnerID=8YFLogxK
U2 - 10.1021/am500754p
DO - 10.1021/am500754p
M3 - Article
SN - 1944-8244
VL - 6
SP - 4587
EP - 4594
JO - ACS Applied Materials & Interfaces
JF - ACS Applied Materials & Interfaces
IS - 6
ER -