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Effect Of Asymmetric Lateral Linking Groups On The Electronic Transport In Molecular Device

Author

Listed:
  • YAMIN WU

    (College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, P. R. China†School of Science, Jiangnan University, Wuxi 214122, P. R. China)

  • BIN LIAO

    (College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, P. R. China)

  • GUOLIANG WANG

    (��Guangdong Guangxin Ion Beam Technology Co. Ltd, Guangzhou 510000, P. R. China)

  • BAOAN BIAN

    (��School of Science, Jiangnan University, Wuxi 214122, P. R. China)

Abstract

The effect of asymmetric lateral linking groups on the electronic transport is investigated in the biphenyl molecule-based device with gold electrodes with the framework of density functional theory and nonequilibrium Green’s function. The asymmetric lateral linking groups reduce the currents of molecular junctions, and result in the reverse rectifying behavior. The devices with asymmetric lateral linking groups –SH and –SCH3 have maximum rectifying ratios, while the asymmetric lateral linking group –SH and –NH2 cause minimum rectifying ratios. The calculated results suggest that the asymmetric lateral linking group induces the reduced coupling between molecule and right electrode, asymmetric distribution of frontier molecular orbital and asymmetric evolution of the molecular orbital eigenenergies, accounting for the rectifying behavior.

Suggested Citation

  • Yamin Wu & Bin Liao & Guoliang Wang & Baoan Bian, 2022. "Effect Of Asymmetric Lateral Linking Groups On The Electronic Transport In Molecular Device," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 29(03), pages 1-7, March.
    • Handle: RePEc:wsi:srlxxx:v:29:y:2022:i:03:n:s0218625x22500305
    DOI: 10.1142/S0218625X22500305
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