Moiré quantum chemistry: charge transfer in transition metal dichalcogenide superlattices

Abstract

Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moiré system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and continuum model approach, we provide an electronic structure theory that maps long-period heterobilayer TMD superlattices onto diatomic crystals with cations and anions. We find that the interplay between moiré potential and Coulomb interaction leads to filling-dependent charge transfer between MM and MX regions several nanometers apart. We show that the insulating state at half-filling found in recent experiments on WSe${}_2$/WS${}_2$ is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.

arXiv comment4+3 pages, 4+5 figures

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Cited by in corpus (89)

• Optical detection of Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices
• Abundance of correlated insulating states at fractional fillings of WSe${}_2$/WS${}_2$ moiré superlattices
• Quantum anomalous Hall effect from intertwined moiré bands
• Magic in twisted transition metal dichalcogenide bilayers
• Continuous Mott transition in semiconductor moiré superlattices
• Stripe phases in WSe2/WS2 moiré superlattices
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• Imaging moiré flat bands in 3D reconstructed WSe2/WS2 superlattices
• Anomalous Hall metal and fractional Chern insulator in twisted transition metal dichalcogenides
• Tunable bilayer Hubbard model physics in twisted WSe2
• Electronic structures, charge transfer and charge orders in twisted transition metal dichalcogenide bilayers
• Correlated insulator of excitons in WSe2/WS2 moiré superlattices
• Mapping twist-tuned multiband topology in bilayer WSe${}_2$
• Valley-Polarized Quantum Anomalous Hall State in Moiré MoTe${}_2$/WSe${}_2$ Heterobilayers
• Excitonic and valleytronic signatures of correlated states at fractional fillings of a moiré superlattice
• Generalized Wigner crystallization in moiré materials
• Maximally Localized Wannier Orbitals, Interaction Models and Fractional Quantum Anomalous Hall Effect in Twisted Bilayer MoTe2
• Charge-order-enhanced capacitance in semiconductor moiré superlattices
• Quantum anomalous Hall effect from inverted charge transfer gap
• Spin-Orbit Coupling in Transition Metal Dichalcogenide Heterobilayer Flat Bands
• Non-local interactions in moiré Hubbard systems
• Frustrated magnetic interactions in a Wigner-Mott insulator
• Metal-insulator transition in transition metal dichalcogenide heterobilayer moiré superlattices
• Excitonic Mott insulator in a Bose-Fermi-Hubbard system of moiré ${\mathrm{WS}}_2$/${\mathrm{WSe}}_2$ heterobilayer
• Competing magnetic states in transition metal dichalcogenide moiré materials
• Chirality induced Giant Unidirectional Magnetoresistance in Twisted Bilayer Graphene
• Spin-triplet superconductivity from interband effect in doped insulators
• Itinerant spin polaron and metallic ferromagnetism in semiconductor moiré superlattices
• Multiple Chern bands in twisted MoTe${}_2$ and possible non-Abelian states
• Tunable spin and valley excitations of correlated insulators in $\Gamma$-valley moiré bands
• Dielectric catastrophe at the Mott and Wigner transitions in a moiré superlattice
• Triangular lattice Hubbard model physics at intermediate temperatures
• The Orbitally Selective Mott Phase in Electron Doped Twisted TMDs: A Possible Realization of the Kondo Lattice Model
• Magnetism and Quantum Melting in Moiré-Material Wigner Crystals
• A 2D van der Waals Material for Terahertz Emission with Giant Optical Rectification
• Massive Dirac fermions in moiré superlattices: a route towards topological flat minibands
• Striped electronic phases in an incommensurately modulated van der Waals superlattice
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• Magnetochiral Charge Pumping due to Charge Trapping and Skin Effect in Chirality-Induced Spin Selectivity
• Orbital Fulde-Ferrell pairing state in moiré Ising superconductors
• Correlation-induced valley topology in buckled graphene superlattices
• Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
• Nematic, chiral and topological superconductivity in transition metal dichalcogenides
• Kagome chiral spin liquid in transition metal dichalcogenide moiré bilayers
• Singlet, Triplet and Pair Density Wave Superconductivity in the Doped Triangular-Lattice Moiré System
• Strong-coupling phases of trions and excitons in electron-hole bilayers at commensurate densities
• Two-Dimensional Moiré Polaronic Electron Crystals
• Multiferroicity and Topology in Twisted Transition Metal Dichalcogenides
• Engineering Three Dimensional Moiré Flat Bands
• Quantum Wigner molecules in moiré materials
• Magnetic moiré surface states and flat chern band in topological insulators
• Doping a Mott insulator with excitons in moiré bilayer: fractional superfluid, neutral Fermi surface and Mott transition
• Pseudogap metal and magnetization plateau from doping moiré Mott insulator
• Switching between Mott-Hubbard and Hund physics in moiré quantum simulators
• Is attention all you need to solve the correlated electron problem?
• Non-bosonic moiré excitons
• Possible Sliding Regimes in Twisted Bilayer WTe${}_2$
• Competing Generalized Wigner Crystal States in Moiré Heterostructures
• Doping a Wigner-Mott insulator: Exotic charge orders in transition-metal dichalcogenide moiré heterobilayers
• Coherent Modulation of Two-Dimensional Moiré States with On-Chip THz Waves
• Doping fingerprints of spin and lattice fluctuations in moiré superlattice systems
• Berry curvature, spin Hall effect and nonlinear optical response in moiré transition metal dichalcogenide heterobilayers
• Wigner-molecule supercrystal in transition-metal dichalcogenide moiré superlattices: Lessons from the bottom-up approach
• Correlated Insulators in Twisted Bilayer Graphene
• Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS${}_2$
• Time-Domain Signatures of Distinct Correlated Insulators in a Moiré Superlattice
• Ferroelectricity in twisted double bilayer graphene
• Topological $p_x+i{p}_y$ inter-valley coherent state in Moiré MoTe${}_2$/WSe${}_2$ heterobilayers
• Phonons of electronic crystals in two-dimensional semiconductor moiré patterns
• Exciton and light induced ferromagnetism from doping a moiré Mott insulator
• Chiral superconductivity from spin polarized Chern band in twisted MoTe${}_2$
• Itinerant ferromagnetism in transition metal dichalcogenides moiré superlattices
• Twistronics and moiré superlattice physics in 2D transition metal dichalcogenides
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• Crystal-field effects in the formation of Wigner-molecule supercrystals in moiré TMD superlattices
• Direct observation of distinct minibands in moiré superlattices
• Origin and stability of generalized Wigner crystallinity in triangular moiré systems
• Moiré surface states and enhanced superconductivity in topological insulators
• Mean-field Modelling of Moiré Materials: A User's Guide with Selected Applications to Twisted Bilayer Graphene
• Imaging local discharge cascades for correlated electrons in WS2/WSe2 moiré superlattices
• Chern-Selective multi-valley Flat Bands in Twisted Mono-Bilayer and Mono-Trilayer MoTe${}_2$
• Artificial versus Natural Atoms: The uncanny capability of the many-body Schrödinger equation to produce emergent behavior
• Spin-textured Chern bands in AB-stacked transition metal dichalcogenide bilayers
• Twister: Construction and structural relaxation of commensurate moiré superlattices
• Insulating charge transfer ferromagnetism
• Engineering Hubbard models with gated two-dimensional moiré systems
• Electronic phonon-induced magnetism in moiré Mott-Wigner crystals
• Supermoiré-trapped quadrupolar exciton