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arXiv · 2210.03817

Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers

Diem Thi-Xuan Dang·Ranjan Kumar Barik·Manh-Huong Phan·Lilia M. Woods
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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.

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Diem Thi-Xuan Dang, Ranjan Kumar Barik, Manh-Huong Phan, Lilia M. Woods. 2022-10-07. Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers. https://doi.org/10.1021/acs.jpclett.2c01925

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