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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
- Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction
- Shin, Jae Ho; Gu, Kyung Yeol; Yang, Seung Hoon; Lee, Chul-Ho; Lee, Tak Hee; Jang, Yun Hee; Wang, Gun Uk
- DGIST Authors
- Jang, Yun Hee
- Issue Date
- Nano Letters, 18(7), 4322-4330
- Article Type
- Molecular junction; graphene; molecular-tilt configuration; intermolecular van der Waals interaction; transition voltage; SELF-ASSEMBLED MONOLAYERS; ATOMIC-FORCE MICROSCOPY; ELECTRONIC DEVICES; METAL JUNCTIONS; WORK FUNCTION; GOLD; DEPENDENCE; CONTACT; AU(111); SURFACE
- 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.
- American Chemical Society
- Related Researcher
Jang, Yun Hee
CMMM Lab(Curious Minds Molecular Modeling Laboratory)
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
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- Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles
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