Please use this identifier to cite or link to this item:
https://doi.org/10.1021/acs.jpclett.1c02302
DC Field | Value | |
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dc.title | Charge Transfer Screening and Energy Level Alignment at Complex Organic-Inorganic Interfaces: A Tractable Ab Initio GW Approach | |
dc.contributor.author | Cheng, Nicholas Lin Quan | |
dc.contributor.author | Xuan, Fengyuan | |
dc.contributor.author | Spataru, Catalin D | |
dc.contributor.author | Quek, Su Ying | |
dc.date.accessioned | 2022-07-20T04:09:25Z | |
dc.date.available | 2022-07-20T04:09:25Z | |
dc.date.issued | 2021-09-07 | |
dc.identifier.citation | Cheng, Nicholas Lin Quan, Xuan, Fengyuan, Spataru, Catalin D, Quek, Su Ying (2021-09-07). Charge Transfer Screening and Energy Level Alignment at Complex Organic-Inorganic Interfaces: A Tractable Ab Initio GW Approach. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12 (36) : 8841-8846. ScholarBank@NUS Repository. https://doi.org/10.1021/acs.jpclett.1c02302 | |
dc.identifier.issn | 19487185 | |
dc.identifier.uri | https://scholarbank.nus.edu.sg/handle/10635/228889 | |
dc.description.abstract | Complex organic-inorganic interfaces are important for device and sensing applications. Charge transfer doping is prevalent in such applications and can affect the interfacial energy level alignments (ELA), which are determined by many-body interactions. We develop an approximateab initiomany-body GW approach that can capture many-body interactions due to interfacial charge transfer. The approach uses significantly less resources than a regular GW calculation but gives excellent agreement with benchmark GW calculations on an F4TCNQ/graphene interface. We find that many-body interactions due to charge transfer screening result in gate-tunable F4TCNQ HOMO-LUMO gaps. We further predict the ELA of a large system of experimental interest—4,4′-bis(dimethylamino)bipyridine (DMAP-OED) on monolayer MoS2, where charge transfer screening results in an ∼1 eV reduction of the molecular HOMO-LUMO gap. Comparison with a two-dimensional electron gas model reveals the importance of explicitly considering the intraband transitions in determining the charge transfer screening in organic-inorganic interface systems. | |
dc.language.iso | en | |
dc.publisher | AMER CHEMICAL SOC | |
dc.source | Elements | |
dc.subject | Science & Technology | |
dc.subject | Physical Sciences | |
dc.subject | Technology | |
dc.subject | Chemistry, Physical | |
dc.subject | Nanoscience & Nanotechnology | |
dc.subject | Materials Science, Multidisciplinary | |
dc.subject | Physics, Atomic, Molecular & Chemical | |
dc.subject | Chemistry | |
dc.subject | Science & Technology - Other Topics | |
dc.subject | Materials Science | |
dc.subject | Physics | |
dc.subject | QUASI-PARTICLE | |
dc.subject | METAL | |
dc.subject | GRAPHENE | |
dc.type | Article | |
dc.date.updated | 2022-07-16T07:54:35Z | |
dc.contributor.department | CENTRE FOR ADVANCED 2D MATERIALS | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.1021/acs.jpclett.1c02302 | |
dc.description.sourcetitle | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | |
dc.description.volume | 12 | |
dc.description.issue | 36 | |
dc.description.page | 8841-8846 | |
dc.published.state | Published | |
Appears in Collections: | Staff Publications Elements |
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File | Description | Size | Format | Access Settings | Version | |
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2021 JPCL (charge transfer).pdf | Published version | 1.44 MB | Adobe PDF | CLOSED | Published |
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