Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers

Abstract

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 un-relaxed moiré lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides (TMDs). For $\theta \gtrsim 58.4^{\circ }$, 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 three-fold 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.

arXiv commentAdded full-DFT relaxation results. Accepted as a Letter in Phys. Rev. B

References in corpus (41)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Van der Waals Density Functional for General Geometries
• Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
• Moire bands in twisted double-layer graphene
• Tuning superconductivity in twisted bilayer graphene
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Ab initio Random Structure Searching
• Magic continuum in twisted bilayer WSe2
• Topological insulators in twisted transition metal dichalcogenide homobilayers
• Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene
• Abundance of correlated insulating states at fractional fillings of WSe${}_2$/WS${}_2$ moiré superlattices
• Strain Solitons and Topological Defects in Bilayer Graphene
• Lattice relaxation and energy band modulation in twisted bilayer graphenes
• Van der Waals density functional: an appropriate exchange functional
• Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
• Atomic reconstruction in twisted bilayers of transition metal dichalcogenides
• Flat bands in twisted bilayer transition metal dichalcogenides
• Relaxation and Domain Formation in Incommensurate 2D Heterostructures
• Atomic reconstruction and moiré patterns in transition metal dichalcogenide van der Waals heterostructures
• Designing Flat Band by Strain
• Isostaticity, auxetic response, surface modes, and conformal invariance in twisted kagome lattices
• Stacking domains and dislocation networks in marginally twisted bilayers of transition metal dichalcogenides
• Band topology, Hubbard model, Heisenberg model, and Dzyaloshinskii-Moriya interaction in twisted bilayer WSe${}_2$
• Moiré Excitons Correlated with Superlattice Structure in Twisted WSe${}_2$/WSe${}_2$ Homobilayers
• The crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the "magic angle" $\theta \sim 1.08^{\circ }$
• Electrically tunable valley dynamics in twisted WSe${}_2$/WSe${}_2$ bilayers
• Structural and electronic transformation in low-angle twisted bilayer graphene
• ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
• Origin and Evolution of Ultraflatbands in Twisted Bilayer Transition Metal Dichalcogenides: Realization of Triangular Quantum Dot Array
• Moiré metrology of energy landscapes in van der Waals heterostructures
• Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
• Multi-ultraflatbands tunability and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides
• Interlayer bond polarizability model for stacking-dependent low-frequency Raman scattering in layered materials
• Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides
• Low-frequency Raman scattering in WSe${}_2$-MoSe${}_2$ heterobilayers: Evidence for atomic reconstruction
• SIESTA-PEXSI: Massively parallel method for efficient and accurate \textit{ab initio} materials simulation without matrix diagonalization
• Temperature Dependent Layer Breathing Modes in Two Dimensional Materials
• Lattice dynamics localization in low-angle twisted bilayer graphene
• Spherical Foams in Flat Space

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• Spin-orbit correlations and exchange-bias control in twisted Janus dichalcogenide multilayers
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• Influence of atomic relaxations on the moiré flat band wavefunctions in antiparallel twisted bilayer WS${}_{\text{2}}$
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• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Atomic relaxation and flat bands in strain-engineered transition metal dichalcogenide bilayer moiré systems
• Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
• Atomic relaxation and electronic structure in twisted bilayer MoS2 with rotation angle of 5.09 degrees