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July 29, 2026Nature CommunicationsOpen Access

Determinants of electron transport at asymmetric metal/molecule/metal contacts

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Authors

GSGuirong SuRFRulin FengYZYonghao Zhao

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Overview

Randomized trial uncovers mechanisms of charge rectification in asymmetrical molecular junctions, suggesting improvements for device efficiency.

Key Points

  • The aim is to establish a theoretical model to accurately predict electron transport in molecular diodes with asymmetric metal/molecule interfaces.
  • Developed a unified theoretical model for electron transport at metal/molecule contacts.
  • Screened 144 diverse molecular junctions using donor-acceptor architectures.
  • Derived a composite descriptor linking quantum tunneling and thermal excitation.
  • Achieved >93% predictive accuracy in the rectification ratio across tested configurations.
  • Identified an optimal rectification ratio of 19.25 at 0.12 V.
  • Uncovered that charge rectification is driven by electronic polarization and state changes at interfaces.

Cite This Study

Su et al. (2026) studied this question.

synapsesocial.com/papers/6a69a2f1c8da07d9defa7101https://doi.org/10.1038/s41467-026-76040-2
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Determinants of Electron Transport at Asymmetric Metal/Organic/Metal Contacts2025
  2. 2Irrelevant Role of Level‐Electrode Coupling Asymmetry in Driving Rectification in Molecular Tunnel Junctions: Decisive Experimental Evidence from Junctions with Dissimilar Electrodes2026
  3. 3Mechanically Induced Switching Between Orbital‐ and Fano‐Resonance Rectification in a Dual‐Anchored Molecular Junction2026
  4. 4High-Performance Molecular Diodes in the 2020s: From Single Molecules to Self-Assembled Monolayers2026
  5. 5Mechanically Induced Switching Between Orbital- and Fano-Resonance Rectification in a Dual-Anchored Molecular Junction.2026