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

Publication: Research - peer-reviewJournal article – Annual report year: 2002

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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
Publication date2002
Volume89
Issue13
Pages138301
ISSN0031-9007
DOIs
StatePublished

Bibliographical note

Copyright (2002) American Physical Society

CitationsWeb of Science® Times Cited: 228

Keywords

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