First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2 View Full Text


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Article Info

DATE

2015-05

AUTHORS

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

ABSTRACT

Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X6 clusters (X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F6 substituions make the system display half-metallic properties, Fe-C6 and Fe-N6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O6 doped monolayer MoS2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 μB are obtained for X = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors. More... »

PAGES

3987

References to SciGraph publications

  • 2011-03. Single-layer MoS2 transistors in NATURE NANOTECHNOLOGY
  • 2012-08. Control of valley polarization in monolayer MoS2 by optical helicity in NATURE NANOTECHNOLOGY
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    http://scigraph.springernature.com/pub.10.1038/srep03987

    DOI

    http://dx.doi.org/10.1038/srep03987

    DIMENSIONS

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    PUBMED

    https://www.ncbi.nlm.nih.gov/pubmed/24496406


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