Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures

Nicholas A. Pike*, Antoine Dewandre, François Chaltin, Laura Garcia Gonzalez, Salvatore Pillitteri, Thomas Ratz, Matthieu J. Verstraete

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Interest in layered two-dimensional materials, particularly stacked heterostructures of transition-metal dichalcogenides, has led to the need for a better understanding of the structural and electronic changes induced by stacking. Here, we investigate the effects of idealized heterostructuring, with periodic commensurate stacking, on the structural, electronic, and vibrational properties, when compared to the counterpart bulk transition-metal dichalcogenide. We find that in heterostructures with dissimilar chalcogen species there is a strong compression of the interlayer spacing, compared to the bulk compounds. This compression of the heterostructure is caused by an increase in the strength of the induced polarization interaction between the layers, but not a full charge transfer. We argue that this effect is real, not due to the imposed commensurability, and should be observable in heterostructures combining different chalcogens. Interestingly, we find that incommensurate stacking of Ti-based dichalcogenides can lead to the stabilization of the charge-density wave phonon mode, which is unstable in the 1T phase at low temperature. Mixed Ti- and Zr-based heterostructures are still dynamically unstable, but TiS2/ZrS2 becomes ferroelectric.

Original languageEnglish
Article number235307
JournalPhysical Review B
Volume103
Issue number23
DOIs
Publication statusPublished - 15 Jun 2021
Externally publishedYes

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