Cited 1 time in webofscience Cited 1 time in scopus

Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion

Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion
Ryu, Taek HeeLansac, YvesJang, Yun Hee
DGIST Authors
Jang, Yun Hee
Issue Date
Nano Letters, 17(7), 4061-4066
Article Type
Asymmetric I V CurveAtomic Force Microscopy (AFM)Bias VoltageDensity Functional TheoryDensity Functional TheoryE FieldE Field Induced Orientation SwitchingElectric FieldsElectric RectifiersElectrodesI V CurveIodineMolecular DynamicsMolecular Dynamics SimulationMolecular Dynamics SimulationsMolecular OrbitalsMolecular OrientationMolecular PhysicsMolecular RectifierMonolayersNon Equilibrium Green&aposs Function FormalismNon Equilibrium Green&aposs Function FormalismRectifying CircuitsSelf Assembled MonolayerSelf Assembled Monolayers
A fullerene derivative with five hydroxyphenyl groups attached around a pentagon, (4-HOC6H4)5HC60 (1), has shown an asymmetric current-voltage (I-V) curve in a conducting atomic force microscopy experiment on gold. Such molecular rectification has been ascribed to the asymmetric distribution of frontier molecular orbitals over its shuttlecock-shaped structure. Our nonequilibrium Green's function (NEGF) calculations based on density functional theory (DFT) indeed exhibit an asymmetric I-V curve for 1 standing up between two Au(111) electrodes, but the resulting rectification ratio (RR ∼ 3) is insufficient to explain the wide range of RR observed in experiments performed under a high bias voltage. Therefore, we formulate a hypothesis that high RR (>10) may come from molecular orientation switching induced by a strong electric field applied between two electrodes. Indeed, molecular dynamics simulations of a self-assembled monolayer of 1 on Au(111) show that the orientation of 1 can be switched between standing-up and lying-on-the-side configurations in a manner to align its molecular dipole moment with the direction of the applied electric field. The DFT-NEGF calculations taking into account such field-induced reorientation between up and side configurations indeed yield RR of ∼13, which agrees well with the experimental value obtained under a high bias voltage. © 2017 American Chemical Society.
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
There are no files associated with this item.
Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles

qrcode mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.