Properties of Cr₅Te₈/WSe₂ - 2D transition-metal dichalcogenides-based ferromagnetic heterostructures

Cr₅Te₈/WSe₂ superlattices, consisting of 2D Cr₅Te₈ conducting magnet with perpendicular anisotropy and a monolayer WSe₂ investigated using DFT. We show that Cr₅Te₈ maintain its ferromagnetic coupling within CrTe₂ layer making a case of proximity effect studies. Fermi energy falls within the WSe₂ bandgap. We observe that conduction band of WSe₂ is located closer to the Fermi level on the energy scale than the valence band. There is overall charge transfer of 0.18e across the interface from Cr₅Te₈ towards WSe2. Due to the presence of Cr at the interface, the Cr-Se bonds form that strongly affect the charge redistribution and can be detected by differential charge density. Bader charge analysis show that interfacial Cr sites have larger electron charge compared to the bulk counterparts. The obvious charge coupling between two subsystems may prevent clear observation of photoluminescence in the heterostructure.