Half-metallic magnetism in 2D MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te) intercalated with 1D MX chains

Intercalation has attracted considerable attention due to its extensive ability to modify the electronic, optical, and magnetic properties of two-dimensional (2D) layered nanomaterials. Typically, dispersed atoms or molecules are inserted into the van der Waals gap of the 2D materials. Recently, Guo et al. experimentally reported the novel VS₂-VS superlattice, where the intercalation takes the form of atomic chain arrays. In this study, we employed the first-principles calculations based on density functional theory to investigate a series of analogous 2D MX₂-MX-MX₂ nanomaterials, which, consisting of 2D transition metal dichalcogenide bilayers, intercalated with a one-dimensional transition metal chalcogenide MX chain array, forming a hotdog-like structure. Some of the 2D MX₂-MX-MX₂ are thermally and dynamically stable, suggesting their potential for experimental fabrication similar to VS₂-VS-VS₂. MnS₂-MnS-MnS₂ and MnSe₂-MnSe-MnSe₂ have been found to exhibit ferromagnetic half-metallic properties. In addition, VSe₂-VSe-VSe₂, CrS₂-CrS-CrS₂, and CrSe₂-CrSe-CrSe₂ have been found to be thermally and dynamically stable. Under appropriate external stress, doping, or bias, they could become ferromagnetic half-metals, revealing their potential for spintronic applications.