Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices

Zhang, Yang; Yuan, Noah Q.; Fu, Liang

doi:10.1103/physrevb.102.201115

Title: 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 Rapid Communication, by combining a large-scale first-principles calculation and continuum model approach, we provide an electronic structure theory that maps long-period TMD heterobilayer superlattices onto diatomic crystals with cations and anions. We find that the interplay between the moiré potential and Coulomb interaction leads to filling-dependent charge transfer between different moiré superlattice regions. Further, we show that the insulating state at half filling found in recent experiments on WSe₂/WS₂ is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.

Authors:

^[1]; Yuan, Noah Q. ^[1]; Fu, Liang ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Publication Date:: Mon Nov 30 00:00:00 EST 2020

Research Org.:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

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

OSTI Identifier:: 1852726

Grant/Contract Number:: SC0018945; SC0020149

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 102; Journal Issue: 20; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics

Citation Formats


                    Zhang, Yang, Yuan, Noah Q., and Fu, Liang. Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevb.102.201115.

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                    Zhang, Yang, Yuan, Noah Q., & Fu, Liang. Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices.  United States.  https://doi.org/10.1103/physrevb.102.201115

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                    Zhang, Yang, Yuan, Noah Q., and Fu, Liang. Mon .  
"Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices".  United States.  https://doi.org/10.1103/physrevb.102.201115.  https://www.osti.gov/servlets/purl/1852726.

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@article{osti_1852726,

  title        = {Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices},

  author       = {Zhang, Yang and Yuan, Noah Q. and Fu, Liang},

  abstractNote = {Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moiré system for studying and designing correlated electron physics. In this Rapid Communication, by combining a large-scale first-principles calculation and continuum model approach, we provide an electronic structure theory that maps long-period TMD heterobilayer superlattices onto diatomic crystals with cations and anions. We find that the interplay between the moiré potential and Coulomb interaction leads to filling-dependent charge transfer between different moiré superlattice regions. Further, we show that the insulating state at half filling found in recent experiments on WSe2/WS2 is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.},

  doi          = {10.1103/physrevb.102.201115},

  journal      = {Physical Review. B},

  number       = 20,

  volume       = 102,

  place        = {United States},

  year         = {Mon Nov 30 00:00:00 EST 2020},

  month        = {Mon Nov 30 00:00:00 EST 2020}

}

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Title: Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices

Abstract

Citation Formats

Coupled Spin and Valley Physics in Monolayers of MoS 2 and Other Group-VI Dichalcogenides journal, May 2012

Generalized Gradient Approximation Made Simple journal, October 1996

A cold-atom Fermi–Hubbard antiferromagnet journal, May 2017

Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes journal, October 2014

Unconventional superconductivity in magic-angle graphene superlattices journal, March 2018

Relaxation of moiré patterns for slightly misaligned identical lattices: graphene on graphite journal, July 2015

Hubbard Model Physics in Transition Metal Dichalcogenide Moiré Bands journal, July 2018

Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices journal, March 2020

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Band gaps and electronic structure of transition-metal compounds journal, July 1985

Van der Waals density functionals applied to solids journal, May 2011

Charge-transfer insulation in twisted bilayer graphene journal, December 2018

Evidence of a gate-tunable Mott insulator in a trilayer graphene moiré superlattice journal, January 2019

Lattice relaxation and energy band modulation in twisted bilayer graphene journal, August 2017

Simulation of Hubbard model physics in WSe2/WS2 moiré superlattices journal, March 2020

In situ observation of incompressible Mott-insulating domains in ultracold atomic gases journal, August 2009

Designing flat bands by strain journal, July 2019

High-Temperature Superfluidity of Fermionic Atoms in Optical Lattices journal, November 2002

Exact continuum model for low-energy electronic states of twisted bilayer graphene journal, August 2019

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Electrostatic effects, band distortions, and superconductivity in twisted graphene bilayers journal, December 2018

Correlated insulator behaviour at half-filling in magic-angle graphene superlattices journal, March 2018

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Electronic band structure and pinning of Fermi energy to Van Hove singularities in twisted bilayer graphene: A self-consistent approach journal, November 2019

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Multi-component quantum gases in spin-dependent hexagonal lattices journal, February 2011

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Ultraflatbands and Shear Solitons in Moiré Patterns of Twisted Bilayer Transition Metal Dichalcogenides journal, December 2018

Signatures of tunable superconductivity in a trilayer graphene moiré superlattice journal, July 2019

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Quantum phase transition from a superfluid to a Mott insulator in a gas of ultracold atoms journal, January 2002

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Doping a Mott insulator: Physics of high-temperature superconductivity journal, January 2006

Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene journal, September 2018

Interlayer couplings, Moiré patterns, and 2D electronic superlattices in MoS 2 /WSe 2 hetero-bilayers journal, January 2017

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Coupled Spin and Valley Physics in Monolayers of ${MoS}_{2}$ and Other Group-VI Dichalcogenides
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Generalized Gradient Approximation Made Simple
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A cold-atom Fermi–Hubbard antiferromagnet
journal, May 2017

Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes
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Unconventional superconductivity in magic-angle graphene superlattices
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Relaxation of moiré patterns for slightly misaligned identical lattices: graphene on graphite
journal, July 2015

Hubbard Model Physics in Transition Metal Dichalcogenide Moiré Bands
journal, July 2018

Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices
journal, March 2020

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Band gaps and electronic structure of transition-metal compounds
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Van der Waals density functionals applied to solids
journal, May 2011

Charge-transfer insulation in twisted bilayer graphene
journal, December 2018

Evidence of a gate-tunable Mott insulator in a trilayer graphene moiré superlattice
journal, January 2019

Lattice relaxation and energy band modulation in twisted bilayer graphene
journal, August 2017

Simulation of Hubbard model physics in WSe2/WS2 moiré superlattices
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In situ observation of incompressible Mott-insulating domains in ultracold atomic gases
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Designing flat bands by strain
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Cold Bosonic Atoms in Optical Lattices
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Electronic band structure and pinning of Fermi energy to Van Hove singularities in twisted bilayer graphene: A self-consistent approach
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Topological Insulators in Twisted Transition Metal Dichalcogenide Homobilayers
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Quantum phase transition from a superfluid to a Mott insulator in a gas of ultracold atoms
journal, January 2002

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Doping a Mott insulator: Physics of high-temperature superconductivity
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