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Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices
Name
PhysRevB.102.201115.pdf
Description
Published version
Size
879.16 KB
Format
Adobe PDF
Checksum (MD5)
2c37ed855796878cc62d639c6a2bdeca
Author(s)
Zhang, Yang
Yuan, Noah FQ
Fu, Liang
Date Issued
2020
Journal
Physical Review B
Publisher
American Physical Society (APS)
Citation
Zhang, Yang, Yuan, Noah FQ and Fu, Liang. 2020. "Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices." Physical Review B, 102 (20).
Version
Final published version
Abstract
© 2020 American Physical Society. 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 WSe2/WS2 is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moiré quantum chemistry.
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DOI of Published Version
10.1103/PHYSREVB.102.201115
