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Issue 38, 2016
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The possible formation of a magnetic FeS2 phase in the two-dimensional MoS2 matrix

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Abstract

The possibility of a FeS2 phase formation in the 2D MoS2 structure was investigated by an ab initio DFT approach. Various concentrations of FeS2 in MoS2 have been analyzed, and it is shown that the energy favorable structures of the Mo1−xFexS2 composition are in-plane hybrid phases, FeS2 and MoS2 domains. After increasing the Fe/Mo concentration ratio up to 0.68, a complete transformation of the whole structure is predicted. We have found that the introduction of only a small amount of Fe atoms leads to a change in the electronic and magnetic properties of the film. An increase of the FeS2 nucleus size leads to the nearly monotonous increase of the magnetic moment governed by the exponential law.

Graphical abstract: The possible formation of a magnetic FeS2 phase in the two-dimensional MoS2 matrix

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Publication details

The article was received on 20 Jul 2016, accepted on 05 Sep 2016 and first published on 05 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP05065D
Citation: Phys. Chem. Chem. Phys., 2016,18, 26956-26959
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    The possible formation of a magnetic FeS2 phase in the two-dimensional MoS2 matrix

    L. Yu. Antipina, A. G. Kvashnin, P. B. Sorokin and L. A. Chernozatonskii, Phys. Chem. Chem. Phys., 2016, 18, 26956
    DOI: 10.1039/C6CP05065D

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