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Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers

Maity, I and Maiti, PK and Krishnamurthy, HR and Jain, M (2021) Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers. In: Physical Review B, 103 (12).

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Official URL: https://doi.org/10.1103/PhysRevB.103.L121102


An important step in understanding the exotic electronic, vibrational, and optical properties of the moiré lattices is the inclusion of the effects of structural relaxation of the unrelaxed moiré lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides. For θ≳58.4∘, we show a dramatic reconstruction of the moiré lattices, leading to a trimerization of the unfavorable stackings. We show that the development of curved domain walls due to the threefold symmetry of the stacking energy landscape is responsible for such lattice reconstruction. Furthermore, we show that the lattice reconstruction notably changes the electronic band structure. This includes the occurrence of flat bands near the edges of the conduction as well as valence bands, with the valence band maximum, in particular, corresponding to localized states enclosed by the trimer. We also find possibilities for other complicated, entropy stabilized, lattice reconstructed structures.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to the Author.
Keywords: Domain walls; Optical properties; Transition metals; Valence bands, Electronic band structure; Localized state; Novel structures; Stacking energy; Three-fold symmetry; Transition metal dichalcogenides; Twisted bilayers; Valence-band maximums, Optical lattices
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 28 Jul 2023 09:14
Last Modified: 28 Jul 2023 09:14
URI: https://eprints.iisc.ac.in/id/eprint/82677

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