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.

High throughput calculations for a dataset of bilayer materials

“…Monolayered materials have attracted considerable research interest in science and technology due to their inherent novel properties compared to their bulk counterparts. Systems, such as transition metal dichalcogenides (TMDs) 1 , Janus monolayers 2 , MXene 3 , boron nitride (BN) 4 , phosphorene 5 , and others 6 , have proven as excellent candidates for thermoelectrics 7 , optoelectronics 8 , and spintronics 9 nanoscale device applications. Starting with graphene 10 , layered materials and their heterostructures have been the source of emergent phenomena coupling their electronic, optical, thermal, and mechanical response with nontrivial topology.…”

Enhanced Magnetism and Anomalous Hall Transport through Two-Dimensional Tungsten Disulfide Interfaces

“…The presence of an intermediate WSe 2 monolayer (ML) has recently been shown to enhance the spin-charge conversion process, giving rise to the giant spin Seebeck effect in Pt/ML-WSe 2 /YIG [ 20 ]. First-principles calculations indicate the spin-Seebeck coefficient enhancement after the insertion of monolayer WSe 2 between Fe and Pt layers in Pt/WSe 2 /Fe relative to Fe/Pt, due to the increases of the total density of state near the Fermi level and the magnetization [ 21 ]. In another study, first-principles calculations show the MPE when monolayer WS 2 is placed on top of EuS [ 22 ].…”