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Issue 34, 2011
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Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers

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Abstract

Very recently, two-dimensional nanosheets of MoSe2, MoTe2 and WS2 were successfully synthesized experimentally [Science, 2011, 331, 568]. In the present work, the electronic and magnetic properties of perfect, vacancy-doped, and nonmetal element (H, B, C, N, O, and F) adsorbed MoSe2, MoTe2 and WS2 monolayers are systematically investigated by means of first-principles calculations to give a detailed understanding of these materials. It is found that: (1) MoSe2, MoTe2 and WS2 exhibit surprising confinement-induced indirect-direct-gap crossover; (2) among all the neutral native vacancies of MoSe2, MoTe2 and WS2 monolayers, only the Mo vacancy in MoSe2 can induce spin-polarization and long-range antiferromagnetic coupling; (3) adsorption of nonmetal elements on the surface of MoSe2, MoTe2 and WS2 nanosheets can induce a local magnetic moment; H-absorbed WS2, MoSe2, and MoTe2 monolayers and F-adsorbed WS2 and MoSe2 monolayers show long-range antiferromagnetic coupling between local moments even when their distance is as long as ∼12 Å. These findings are a useful addition to the experimental studies of these new synthesized two-dimensional nanosheets, and suggest a new route to facilitate the design of spintronic devices for complementing graphene. Further experimental studies are expected to confirm the attractive predictions.

Graphical abstract: Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers

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Publication details

The article was received on 13 Apr 2011, accepted on 28 May 2011 and first published on 02 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21159E
Citation: Phys. Chem. Chem. Phys., 2011,13, 15546-15553
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    Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers

    Y. Ma, Y. Dai, M. Guo, C. Niu, J. Lu and B. Huang, Phys. Chem. Chem. Phys., 2011, 13, 15546
    DOI: 10.1039/C1CP21159E

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