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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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Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University, Tianjin 300072, China
PSE Division, and §Core Laboratories, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
Cite this: ACS Appl. Mater. Interfaces 2014, 6, 6, 4587–4594
Publication Date (Web):February 27, 2014
Copyright © 2014 American Chemical Society

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    Magnetic and electronic properties of Fe4N(111)/MoS2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) FeIFeII–S and (II) N–S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between FeI/FeII and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 μB for Mo located on top of FeI. 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.

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