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Microscopic theory, analysis, and interpretation of conductance histograms in molecular junctions

Author

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  • Leopoldo Mejía

    (University of Rochester
    University of California
    Lawrence Berkeley National Laboratory)

  • Pilar Cossio

    (Flatiron Institute
    Flatiron Institute
    University of Antioquia)

  • Ignacio Franco

    (University of Rochester
    University of Rochester)

Abstract

Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed molecular junctions, yielding a broad histogram of conductance events. Experiments typically focus on the most probable conductance, while the information content of the conductance histogram has remained unclear. Here we develop a microscopic theory for the conductance histogram by merging the theory of force-spectroscopy with molecular conductance. The procedure yields analytical equations that accurately fit the conductance histogram of a wide range of molecular junctions and augments the information content that can be extracted from them. Our formulation captures contributions to the conductance dispersion due to conductance changes during the mechanical elongation inherent to the experiments. In turn, the histogram shape is determined by the non-equilibrium stochastic features of junction rupture and formation. The microscopic parameters in the theory capture the junction’s electromechanical properties and can be isolated from separate conductance and rupture force (or junction-lifetime) measurements. The predicted behavior can be used to test the range of validity of the theory, understand the conductance histograms, design molecular junction experiments with enhanced resolution and molecular devices with more reproducible conductance properties.

Suggested Citation

  • Leopoldo Mejía & Pilar Cossio & Ignacio Franco, 2023. "Microscopic theory, analysis, and interpretation of conductance histograms in molecular junctions," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
  • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-43169-3
    DOI: 10.1038/s41467-023-43169-3
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    References listed on IDEAS

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    4. Ilya V. Pobelov & Kasper Primdal Lauritzen & Koji Yoshida & Anders Jensen & Gábor Mészáros & Karsten W. Jacobsen & Mikkel Strange & Thomas Wandlowski & Gemma C. Solomon, 2017. "Dynamic breaking of a single gold bond," Nature Communications, Nature, vol. 8(1), pages 1-6, August.
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