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

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.