Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices
© 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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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American Physical Society (APS)
2022
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| Online Access: | https://hdl.handle.net/1721.1/141841 |
| _version_ | 1826188970736746496 |
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| author | Zhang, Yang Yuan, Noah FQ Fu, Liang |
| author_facet | Zhang, Yang Yuan, Noah FQ Fu, Liang |
| author_sort | Zhang, Yang |
| collection | MIT |
| description | © 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. |
| first_indexed | 2024-09-23T08:07:32Z |
| format | Article |
| id | mit-1721.1/141841 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T08:07:32Z |
| publishDate | 2022 |
| publisher | American Physical Society (APS) |
| record_format | dspace |
| spelling | mit-1721.1/1418412022-04-13T03:44:02Z Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices Zhang, Yang Yuan, Noah FQ Fu, Liang © 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. 2022-04-12T12:26:24Z 2022-04-12T12:26:24Z 2020 2022-04-12T12:23:17Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/141841 Zhang, Yang, Yuan, Noah FQ and Fu, Liang. 2020. "Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices." Physical Review B, 102 (20). en 10.1103/PHYSREVB.102.201115 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society (APS) APS |
| spellingShingle | Zhang, Yang Yuan, Noah FQ Fu, Liang Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title | Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title_full | Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title_fullStr | Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title_full_unstemmed | Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title_short | Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices |
| title_sort | moire quantum chemistry charge transfer in transition metal dichalcogenide superlattices |
| url | https://hdl.handle.net/1721.1/141841 |
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