Journal
PHYSICAL REVIEW B
Volume 102, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.102.201115
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Funding
- DOE Office of Basic Energy Sciences [DE-SC0018945]
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0020149]
- U.S. Department of Energy (DOE) [DE-SC0018945, DE-SC0020149] Funding Source: U.S. Department of Energy (DOE)
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Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moire 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 moire potential and Coulomb interaction leads to filling-dependent charge transfer between different moire superlattice regions. 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 moire quantum chemistry.
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