Electrical Transport through Single-Molecule Junctions: From Molecular Orbitals to Conduction Channels

Heurich, J.; Cuevas, Juan Carlos; Wenzel, Wolfgang; Schön, Gerd

doi:10.1103/physrevlett.88.256803

Cited by 243 publications

(220 citation statements)

References 26 publications

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“…It is also in good agreement with the current of the similar type of molecules. 8,17 The zero bias conductance G = e 2 h T (µ L/R , 0) is also much smaller than for DTB. They are 2.1 µS for OPV3, 1.0 µS for OPV4, 0.2 µS for OPV5, in comparison with 35.0 µS for DTB.…”

Section: Transmission Properties and I-v Characteristicsmentioning

confidence: 99%

Nonlinear conductance in molecular devices: Molecular length dependence

et al. 2005

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We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT) implemented in the TranSIESTA package to obtain a full ab initio self-consistent description of the transport current through the molecular nanostructure with different electrochemical bias potentials. The calculated current-voltage characteristics (IVC) of the systems for the same contact geometry have shown a systematic decrease of the conductivity with the increased length of the molecules. We analyze the results in terms of transmission eigenchannels and find that besides the delocalization of molecular orbitals the distance between gold electrodes also determines the transport properties.

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Section: Transmission Properties and I-v Characteristicsmentioning

confidence: 99%

Nonlinear conductance in molecular devices: Molecular length dependence

et al. 2005

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“…Notoriously, the comparison between experimental and theoretical values for the current flowing through molecules usually show large discrepancies, typically several orders of magnitudes. 1,2,3 No consensus has been reached so far whether the discrepancies are to be attributed to uncontrollable experimental factors (compare measurements on same systems in Refs. 4,5,6,7) or inadequate theoretical frameworks.…”

Section: Introductionmentioning

confidence: 99%

Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests

Bâldea

Köppel

2008

Phys. Rev. B

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We have implemented the linear response approximation of a method proposed to compute the electron transport through correlated molecules based on the time-independent Wigner function [P. Delaney and J. C. Greer, Phys. Rev. Lett. 93, 036805 (2004)]. The results thus obtained for the zero-bias conductance through a quantum dot both without and with correlations demonstrate that this method is neither quantitatively nor qualitatively able to provide a correct physical description of the electric transport through nanosystems. We present an analysis indicating that the failure is due to the manner of imposing the boundary conditions, and that it cannot be simply remedied.

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“…Naturally, the experimental effort with such molecular wires is accompanied by a vivid theoretical interest [7][8][9]. Presently, the main theoretical focus lies on the ab initio computation of the orbitals relevant for the motion of excess charges through the molecular wire [10][11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Coherent charge transport through molecular wires: Influence of strong Coulomb repulsion

et al. 2006

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We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for which we find that the current exhibits an ohmic-like behaviour. Second, we explore the transport properties of a bridged molecular wire, where the current decays exponentially as a function of the wire length. For both situations, we discuss the differences to the case of non-interacting electrons.

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Electrical Transport through Single-Molecule Junctions: From Molecular Orbitals to Conduction Channels

Cited by 243 publications

References 26 publications

Nonlinear conductance in molecular devices: Molecular length dependence

Nonlinear conductance in molecular devices: Molecular length dependence

Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests

Coherent charge transport through molecular wires: Influence of strong Coulomb repulsion

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