Theory of Rectification in Tour Wires: The Role of Electrode Coupling

Jeremy Philip Taylor, Mads Brandbyge, Kurt Stokbro

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    Abstract

    We report first-principles studies of electronic transport and rectification in molecular wires attached to gold electrodes. Our ab initio calculation gives an accurate description of the voltage drop as well as the broadening and alignment of the molecular levels in the metal-molecule-metal complex. We find that the operation range and rectification in such strongly chemisorbed molecules is limited by the width of the transmission resonances and their proximity to the Fermi level.
    Original languageEnglish
    JournalPhysical Review Letters
    Volume89
    Issue number13
    Pages (from-to)138301
    ISSN0031-9007
    DOIs
    Publication statusPublished - 2002

    Bibliographical note

    Copyright (2002) American Physical Society

    Keywords

    • MOLECULAR ELECTRONICS
    • DEVICES
    • TRANSPORT-PROPERTIES
    • ELECTRICAL RECTIFICATION
    • JUNCTION
    • SCANNING-TUNNELING-MICROSCOPY
    • SELF-ASSEMBLED MONOLAYERS
    • RECTIFIERS

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