Please use this identifier to cite or link to this item: https://doi.org/10.1021/acs.jpclett.1c02302
Title: Charge Transfer Screening and Energy Level Alignment at Complex Organic-Inorganic Interfaces: A Tractable Ab Initio GW Approach
Authors: Cheng, Nicholas Lin Quan 
Xuan, Fengyuan 
Spataru, Catalin D
Quek, Su Ying 
Keywords: Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Atomic, Molecular & Chemical
Chemistry
Science & Technology - Other Topics
Materials Science
Physics
QUASI-PARTICLE
METAL
GRAPHENE
Issue Date: 7-Sep-2021
Publisher: AMER CHEMICAL SOC
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
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.
Source Title: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
URI: https://scholarbank.nus.edu.sg/handle/10635/228889
ISSN: 19487185
DOI: 10.1021/acs.jpclett.1c02302
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