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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
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