Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers

Abstract

Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties of Fe/WSe₂/Pt systems containing pristine, defective, or doped WSe₂ monolayers. The proximity effects of the ferromagnetic Fe layer are studied by considering defective and vanadium-doped WSe₂ monolayers. All heterostructures are found to be ferromagnetic, and the insertion of the transition-metal dichalcogenide results in a redistribution of spin orientation and an increased density of magnetic atoms due to the magnetized WSe₂. There is an increase in the overall total density of states at the Fermi level due to WSe₂; however, the transition-metal dichalcogenide may lose its distinct semiconducting properties due to the stronger than van der Waals coupling. Spin-resolved electronic structure properties are linked to larger spin Seebeck coefficients found in heterostructures with WSe₂ monolayers.