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

doi:10.1021/am500754p

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

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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 language	English (US)
Pages (from-to)	4587-4594
Number of pages	8
Journal	ACS Applied Materials & Interfaces
Volume	6
Issue number	6
DOIs	https://doi.org/10.1021/am500754p
State	Published - Mar 11 2014

Bibliographical note

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.

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General Materials Science

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

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. {\textcopyright} 2014 American Chemical Society.",

author = "Nan Feng and Wenbo Mi and Yingchun Cheng and Zaibing Guo and Udo Schwingenschl{\"o}gl and Haili Bai",

note = "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.",

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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.

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

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