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- Title
Tunable vertical ferroelectricity and domain walls by interlayer sliding in β-ZrI<sub>2</sub>.
- Authors
Ma, Xiaonan; Liu, Chang; Ren, Wei; Nikolaev, Sergey A.
- Abstract
Vertical ferroelectricity where a net dipole moment appears as a result of in-plane ionic displacements has gained enormous attention following its discovery in transition metal dichalcogenides. Based on first-principles calculations, we report on the evidence of robust vertical ferroelectricity upon interlayer sliding in layered semiconducting β-ZrI2, a sister material of polar semimetals MoTe2 and WTe2. The microscopic origin of ferroelectricity in ZrI2 is attributed to asymmetric shifts of electronic charges within a trilayer, revealing a subtle interplay of rigid sliding displacements and charge redistribution down to ultrathin thicknesses. We further investigate the variety of ferroelectric domain boundaries and predict a stable charged domain wall with a quasi-two-dimensional electron gas and a high built-in electric field that can increase electron mobility and electromechanical response in multifunctional devices. Semiconducting behaviour and a small switching barrier of ZrI2 hold promise for various ferroelectric applications, and our results provide important insights for further development of slidetronics ferroelectricity.
- Subjects
FERROELECTRICITY; DOMAIN walls (Ferromagnetism); TRANSITION metal chalcogenides; ELECTRON mobility; ELECTRON gas
- Publication
NPJ Computational Materials, 2021, Vol 7, Issue 1, p1
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-021-00648-9