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

L Yu Antipina; A G Kvashnin; P B Sorokin; L A Chernozatonskii

doi:10.1039/c6cp05065d

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

Phys Chem Chem Phys. 2016 Sep 29;18(38):26956-26959. doi: 10.1039/c6cp05065d.

Authors

L Yu Antipina¹, A G Kvashnin², P B Sorokin³, L A Chernozatonskii⁴

Affiliations

¹ Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation and Moscow Institute of Physics and Technology (State University), 9 Institutskiy per., Dolgoprudny, Moscow Region, 141700, Russian Federation.
² Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Skolkovo Institute of Science and Technology (Skoltech), Skolkovo Innovation Center 143026, 3 Nobel Street, Moscow, Russian Federation.
³ Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru and Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation and National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation.
⁴ Emanuel Institute of Biochemical Physics, Russian Academy of Science, 4 Kosigin Street, Moscow, 119334, Russian Federation. cherno@sky.chph.ras.ru.

PMID: 27711520
DOI: 10.1039/c6cp05065d

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 Mo_1-xFe_xS₂ 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.