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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. [ABSTRACT FROM AUTHOR]

It is now well established that many of the technologically important properties of two-dimensional (2D) materials, such as the extremely high carrier mobility in graphene and the large direct band gaps in MoS2 monolayers, arise from quantum confinement. However, the influence of reduced dimensions on electron-phonon (e-ph) coupling and its attendant dephasing effects in such systems has remained unclear. Although phonon confinement is expected to produce a suppression of e-ph interactions in 2D systems with rigid boundary conditions, experimental verification of this has remained elusive. Here, we show that the e-ph interaction is, indeed, modified by a phonon dimensionality crossover in layered Nb3SiTe6 atomic crystals. When the thickness of the Nb3SiTe6 crystals is reduced below a few unit cells, we observe an unexpected enhancement of the weak-antilocalization signature in magnetotransport. This finding strongly supports the theoretically predicted suppression of e-ph interactions caused by quantum confinement of phonons. [ABSTRACT FROM AUTHOR]

The possibility of a FeS 2 phase formation in the 2D MoS 2 structure was investigated by an ab initio DFT approach. Various concentrations of FeS 2 in MoS 2 have been analyzed, and it is shown that the energy favorable structures of the Mo 1-x Fe x S 2 composition are in-plane hybrid phases, FeS 2 and MoS 2 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 FeS 2 nucleus size leads to the nearly monotonous increase of the magnetic moment governed by the exponential law.