Journal
PHYSICAL REVIEW B
Volume 94, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.195402
Keywords
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Funding
- CARIPLO Foundation through MAGISTER Project [Rif. 2013-0726]
- German Research Foundation (DFG-SFB) [1170]
- European Union's Horizon 2020 research and innovation programme [696656 GrapheneCore1]
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First-principles calculations were carried out to explore the possible coupling between spin-polarized electronic states and ferroelectric polarization in monolayers of transition-metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) with distorted octahedrally coordinated 1T structures. For d(2) metal ions, two competing metal clustering effects can take place, where metal ions are arranged in trimers or zigzag chains. Among these, the former structural distortion comes along with an improper ferroelectric phase which persists in the monolayer limit. Switchable Rashba-like spin-polarization features are predicted in the trimerized polytype, which can be permanently tuned by acting on its ferroelectric properties. The polar trimerized structure is found to be stable for 1T-MoS2 only, while the nonpolar polytype with zigzag metal clustering is predicted to stabilize for other transition-metal dichalcogenides with d(2) metal ions.
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