Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers

TL;DR

This study uses first-principles simulations to explore how heterostructures with transition-metal dichalcogenide monolayers exhibit enhanced magnetism, altered electronic properties, and potential for spintronic applications.

Contribution

It demonstrates that heterostructures with $ extrm{WSe}_2$ monolayers induce ferromagnetism and modify electronic structures, revealing new magnetic and electronic behaviors at the nanoscale.

Findings

All heterostructures are ferromagnetic.

WSe2 monolayers increase magnetic atom density.

Enhanced spin Seebeck coefficients observed.

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 $\textrm{Fe}/\textrm{WSe}_2/\textrm{Pt}$ systems containing pristine, defective, or doped $\textrm{WSe}_2$ monolayers. The proximity effects of the ferromagnetic Fe layer are studied by considering defective and vanadium-doped $\textrm{WSe}_2$ 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 $\textrm{WSe}_2$. There is an increase in the overall total density of states at the Fermi level due to $\textrm{WSe}_2$; 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 $\textrm{WSe}_2$ monolayers.