Theory of Rectification in Tour Wires: The Role of Electrode Coupling
- 5 September 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 89 (13), 138301
- https://doi.org/10.1103/physrevlett.89.138301
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.Keywords
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