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Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction

Title
Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction
Authors
Shin, Jae HoGu, Kyung YeolYang, Seung HoonLee, Chul-HoLee, Tak HeeJang, Yun HeeWang, Gun Uk
DGIST Authors
Jang, Yun Hee
Issue Date
2018-07
Citation
Nano Letters, 18(7), 4322-4330
Type
Article
Article Type
Article
Keywords
Molecular junctiongraphenemolecular-tilt configurationintermolecular van der Waals interactiontransition voltageSELF-ASSEMBLED MONOLAYERSATOMIC-FORCE MICROSCOPYELECTRONIC DEVICESMETAL JUNCTIONSWORK FUNCTIONGOLDDEPENDENCECONTACTAU(111)SURFACE
ISSN
1530-6984
Abstract
Molecular conformation, intermolecular interaction, and electrode-molecule contacts greatly affect charge transport in molecular junctions and interfacial properties of organic devices by controlling the molecular orbital alignment. Here, we statistically investigated the charge transport in molecular junctions containing self-assembled oligophenylene molecules sandwiched between an Au probe tip and graphene according to various tip-loading forces (FL) that can control the molecular-tilt configuration and the van der Waals (vdW) interactions. In particular, the molecular junctions exhibited two distinct transport regimes according to the FL dependence (i.e., FL-dependent and FL-independent tunneling regimes). In addition, the charge-injection tunneling barriers at the junction interfaces are differently changed when the FL ≤ 20 nN. These features are associated to the correlation effects between the asymmetry-coupling factor (η), the molecular-tilt angle (θ), and the repulsive intermolecular vdW force (FvdW) on the molecular-tunneling barriers. A more-comprehensive understanding of these charge transport properties was thoroughly developed based on the density functional theory calculations in consideration of the molecular-tilt configuration and the repulsive vdW force between molecules. © 2018 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/9067
DOI
10.1021/acs.nanolett.8b01294
Publisher
American Chemical Society
Related Researcher
  • Author Jang, Yun Hee CMMM Lab(Curious Minds Molecular Modeling Laboratory)
  • Research Interests Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices
Files:
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Collection:
Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles


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