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Journal article

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

By Taylor, Jeremy Philip1; Brandbyge, Mads1,2,3; Stokbro, Kurt1

From

Department of Micro- and Nanotechnology, Technical University of Denmark1

Theoretical Nanoelectronics Group, Theory Section, Department of Micro- and Nanotechnology, Technical University of Denmark2

Theory Section, Department of Micro- and Nanotechnology, Technical University of Denmark3

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.

Language: English
Year: 2002
Pages: 138301
ISSN: 10797114 and 00319007
Types: Journal article
DOI: 10.1103/PhysRevLett.89.138301
ORCIDs: Brandbyge, Mads
Keywords

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

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