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

Jeremy Philip Taylor; Mads Brandbyge; Kurt Stokbro

doi:10.1103/PhysRevLett.89.138301

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 language	English
Journal	Physical Review Letters
Volume	89
Issue number	13
Pages (from-to)	138301
ISSN	0031-9007
DOIs	https://doi.org/10.1103/PhysRevLett.89.138301
Publication status	Published - 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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title = "Theory of Rectification in Tour Wires: The Role of Electrode Coupling",

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.",

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AU - Taylor, Jeremy Philip

AU - Brandbyge, Mads

AU - Stokbro, Kurt

N1 - Copyright (2002) American Physical Society

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - MOLECULAR ELECTRONICS

KW - DEVICES

KW - TRANSPORT-PROPERTIES

KW - ELECTRICAL RECTIFICATION

KW - JUNCTION

KW - SCANNING-TUNNELING-MICROSCOPY

KW - SELF-ASSEMBLED MONOLAYERS

KW - RECTIFIERS

U2 - 10.1103/PhysRevLett.89.138301

DO - 10.1103/PhysRevLett.89.138301

M3 - Journal article

C2 - 12225068

SN - 0031-9007

VL - 89

SP - 138301

JO - Physical Review Letters

JF - Physical Review Letters

IS - 13

ER -

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

Abstract

Bibliographical note

Keywords

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