Open AccessTheory of Rectification in Tour Wires: The Role of Electrode Coupling
Author(s) -
Jeremy Taylor,
Mads Brandbyge,
Kurt Stokbro
Publication year - 2002
Publication title -
physical review letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.688
H-Index - 673
eISSN - 1079-7114
pISSN - 0031-9007
DOI - 10.1103/physrevlett.89.138301
Subject(s) - rectification , electrode , coupling (piping) , materials science , molecule , ab initio , molecular wire , ab initio quantum chemistry methods , molecular electronics , fermi level , molecular physics , atomic physics , voltage , physics , quantum mechanics , electron , metallurgy
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.
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