Stacking domains and dislocation networks in marginally twisted bilayers of transition metal dichalcogenides

Abstract

We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies of MoSe${}_2$, WSe${}_2$, MoS${}_2$, and WS${}_2$, combine those with elasticity theory, and analyze the bilayer lattice relaxation into mesoscale domain structures. Paying particular attention to the inversion asymmetry of TMD monolayers, we show that 3R and 2H stacking domains, separated by a network of dislocations develop for twist angles ${\theta }^{\circ }<{\theta }_P^{\circ }\sim 2.5^{\circ }$ and ${\theta }^{\circ }<{\theta }_{AP}^{\circ }\sim 1^{\circ }$ for, respectively, bilayers with parallel (P) and antiparallel (AP) orientation of the monolayer unit cells and suggest how the domain structures would manifest itself in local probe scanning of marginally twisted P- and AP-bilayers.

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• Broken mirror symmetry in excitonic response of reconstructed domains in twisted MoSe${}_2$/MoSe${}_2$ bilayers
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• Moiré metrology of energy landscapes in van der Waals heterostructures
• Polarization-driven band topology evolution in twisted MoTe${}_2$ and WSe${}_2$
• Moiré excitons in MoSe${}_2$-WSe${}_2$ heterobilayers and heterotrilayers
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• Rotational and Dilational Reconstruction in Transition Metal Dichalcogenide Moiré Bilayers
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• Piezoelectric networks and ferroelectric moiré superlattice domains in twistronic WS${}_2$/MoS${}_2$ and WSe${}_2$/MoSe${}_2$ bilayers
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• Visualizing moiré ferroelectricity via plasmons and nano-photocurrent in graphene/twisted-WSe2 structures
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• Mixed-Stacking Few-Layer Graphene as an Elemental Weak Ferroelectric Material
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• Low-frequency Raman scattering in WSe${}_2$-MoSe${}_2$ heterobilayers: Evidence for atomic reconstruction
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• Interferences of electrostatic moiré potentials and bichromatic superlattices of electrons and excitons in transition metal dichalcogenides
• Theory of moiré localized excitons in transition-metal dichalcogenide heterobilayers
• Band energy landscapes in twisted homobilayers of transition metal dichalcogenides
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• Tunable Strong Magnetic Anisotropy in Two-Dimensional van der Waals Antiferromagnets
• Lattice reconstruction in MoSe${}_2$-WSe${}_2$ heterobilayers synthesized by chemical vapor deposition
• Luminescence anomaly of dipolar valley excitons in homobilayer semiconductor moiré superlattices
• Structures of bulk hexagonal post-transition-metal chalcogenides from dispersion-corrected density-functional theory
• Phonons in MoSe2/WSe2 van der Waals heterobilayer
• Impact of atomic reconstruction on optical spectra of twisted TMD homobilayers
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• Evolution of flat bands in MoSe${}_2$/WSe${}_2$ moiré lattices: A study combining machine learning and band unfolding methods
• Influence of atomic relaxations on the moiré flat band wavefunctions in antiparallel twisted bilayer WS${}_{\text{2}}$
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• Moiré Band Engineering in Twisted Trilayer WSe2
• Non-chiral one-dimensional states propagating inside AB/BA domain walls in bilayer graphene
• Moiré Superstructures in Marginally-Twisted NbSe${}_2$ Bilayers
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• Ultrafast control of moiré pseudo-electromagnetic field in homobilayer semiconductors
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• A Discrete-to-Continuum Model of Weakly Interacting Incommensurate Two-Dimensional Lattices: The hexagonal case
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• Electrically tunable and enhanced nonlinearity of moiré exciton-polaritons in transition metal dichalcogenide bilayers
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• Moiré-enabled topological superconductivity
• Long wavelength interdomain phonons and instability of dislocations in small-angle twisted bilayers
• Laterally Extended States of Interlayer Excitons in Reconstructed MoSe${}_2$/WSe${}_2$ Heterostructures
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• Pressure-Tunable Generalized Wigner Crystal and Fractional Chern Insulator in twisted MoTe${}_2$
• Large symmetry and hierarchical ordering transitions in sliding ferroelectrics
• Epitaxial two-dimensional membranes under intrinsic and extrinsic strains
• Experimental realisation of Dual Periodicity Moiré Superlattice in a MoSe${}_2$/WSe${}_2$ Heterobilayer
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