Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers

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 contai...

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Bibliographic Details
Published in:arXiv.org 2022-10
Main Authors: Dang, Diem Thi-Xuan, Barik, Ranjan Kumar, Phan, Manh-Huong, Woods, Lilia M
Format: Article
Language:English
Subjects:
Chalcogenides
Electron spin
Electronic structure
Ferromagnetism
First principles
Heterostructures
Magnetic properties
Magnetism
Monolayers
Seebeck effect
Transition metal compounds
Two dimensional materials
Vanadium
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.2210.03817