Low-energy moiré phonons in twisted bilayer van der Waals heterostructures

Abstract

We develop a low-energy continuum model for phonons in twisted moiré bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of untwisted bilayers with various in-plane shifts. This allows for efficient computation of phonon properties for any small twist angle, while maintaining DFT-level accuracy. Based on this framework, we show how the low-energy phonon modes, including interlayer shearing and layer-breathing modes, vary with the twist angle. As the twist angle decreases, the frequencies of the low-energy modes are reordered and the atomic displacement fields corresponding to phonon eigenmodes break translational symmetry, developing periodicity on the moiré length scale. We demonstrate the capabilities of our model by calculating the phonon properties of three specific structures: bilayer graphene, bilayer molybdenum disulfide (MoS${}_2$), and molybdenum diselenide-tungsten diselenide (MoSe${}_2$-WSe${}_2$).

v2: Updated version accepted to Physical Review B; v3: Erratum appended

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Cited by in corpus (15)

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• Electron-phonon coupling and competing Kekulé orders in twisted bilayer graphene
• Lattice distortions, moiré phonons, and relaxed electronic band structures in magic-angle twisted bilayer graphene
• Moiré phonons in graphene/hexagonal boron nitride moiré superlattice
• Flat-band optical phonons in twisted bilayer graphene
• Moiré optical phonons dancing with heavy electrons in magic-angle twisted bilayer graphene
• Flat and tunable moire phonons in twisted transition-metal dichalcogenides
• Electrons surf phason waves in moiré bilayers
• Low-temperature thermal transport in moiré superlattices
• Long wavelength interdomain phonons and instability of dislocations in small-angle twisted bilayers
• Charged moiré phonons in twisted bilayer graphene
• Decomposing Electronic Structures in Twisted Multilayers: Bridging Spectra and Incommensurate Wave Functions
• Microscopic theory for electron-phonon coupling in twisted bilayer graphene
• Quasi-bound layer-breathing phonons inside perfect dislocations of lattice-relaxed twisted bilayers