Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices
- 30 November 2020
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 102 (20), 201115
- https://doi.org/10.1103/physrevb.102.201115
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. We show that the insulating state at half filling found in recent experiments on is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.
Keywords
Funding Information
- U.S. Department of Energy (DE-SC0018945, DE-SC0020149)
This publication has 36 references indexed in Scilit:
- Exact continuum model for low-energy electronic states of twisted bilayer graphenePhysical Review Research, 2019
- Signatures of tunable superconductivity in a trilayer graphene moire superlatticeNature, 2019
- Atomic and electronic reconstruction at the van der Waals interface in twisted bilayer grapheneNature Materials, 2019
- Evidence of a gate-tunable Mott insulator in a trilayer graphene moire superlatticeNature Physics, 2019
- Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer GraphenePhysical Review X, 2018
- Correlated insulator behaviour at half-filling in magic-angle graphene superlatticesNature, 2018
- Unconventional superconductivity in magic-angle graphene superlatticesNature, 2018
- Lattice relaxation and energy band modulation in twisted bilayer graphenePhysical Review B, 2017
- Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenesPhysical Review B, 2014
- Moiré bands in twisted double-layer grapheneProceedings of the National Academy of Sciences of the United States of America, 2011