Low-frequency Raman active modes of twisted bilayer MoS 2

Klein, Brandon; Liang, Liangbo; Meunier, Vincent

doi:10.1088/1361-648X/ad5093

Title: Low-frequency Raman active modes of twisted bilayer MoS ₂

Journal Article · 09 June 2024 · Journal of Physics. Condensed Matter

DOI: https://doi.org/10.1088/1361-648X/ad5093 · OSTI ID:2371765

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Abstract We study the low-frequency Raman active modes of twisted bilayer MoS ₂ for several twist angles using a force-field approach and a parametrized bond polarizability model. We show that twist angles near high-symmetry stacking configurations exhibit stacking frustration that leads to significant buckling of the moiré superlattice. We find that atomic relaxation due to the twist is of prime importance. The periodic displacement of the Mo atoms shows the realization of a soliton network, and in turn, leads to the emergence of a number of frequency modes not seen in the high-symmetry stacking systems. Some of the modes are only seen in the XZ Raman polarization setup while others are seen in the XY setup. The symmetry of the normal modes, and how this affects the Raman tensors is examined in detail.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 2371765

Alternate ID(s):: OSTI ID: 2361170; OSTI ID: 2376333

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 36 Vol. 36; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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