Strong conductance variation in conformationally constrained oligosilane tunnel junctions

Christographer B. George; Mark A. Ratner; Joseph B. Lambert

doi:10.1021/jp809963r

Strong conductance variation in conformationally constrained oligosilane tunnel junctions

Christographer B. George, Mark A. Ratner, Joseph B. Lambert

Chemistry

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52 Scopus citations

Abstract

The effects of molecular conformation on conductance in oligosilane-bridged metal-molecule-metal junctions are studied theoretically using density functional theory combined with a nonequilibrium Green's function approach. Varying the internal SiSiSiSi dihedral angles in hexasilane diamine chains changes the conductance by up to 3 orders of magnitude. This conformational dependence is due to the effects of odelocalization on the positions of the highest occupied molecular orbital (HOMO) energies. The conductance values for the different conformations are related to electron transfer rates in donor-bridge-acceptor systems, and the effect of shifting the injection energy is examined. The transport properties are found to be extremely sensitive to the alignment between the HOMO energies and Fermi level of the gold electrodes.

Original language	English (US)
Pages (from-to)	3876-3880
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	16
DOIs	https://doi.org/10.1021/jp809963r
State	Published - Apr 23 2009

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp809963r

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abstract = "The effects of molecular conformation on conductance in oligosilane-bridged metal-molecule-metal junctions are studied theoretically using density functional theory combined with a nonequilibrium Green's function approach. Varying the internal SiSiSiSi dihedral angles in hexasilane diamine chains changes the conductance by up to 3 orders of magnitude. This conformational dependence is due to the effects of odelocalization on the positions of the highest occupied molecular orbital (HOMO) energies. The conductance values for the different conformations are related to electron transfer rates in donor-bridge-acceptor systems, and the effect of shifting the injection energy is examined. The transport properties are found to be extremely sensitive to the alignment between the HOMO energies and Fermi level of the gold electrodes.",

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T1 - Strong conductance variation in conformationally constrained oligosilane tunnel junctions

AU - George, Christographer B.

AU - Ratner, Mark A.

AU - Lambert, Joseph B.

PY - 2009/4/23

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N2 - The effects of molecular conformation on conductance in oligosilane-bridged metal-molecule-metal junctions are studied theoretically using density functional theory combined with a nonequilibrium Green's function approach. Varying the internal SiSiSiSi dihedral angles in hexasilane diamine chains changes the conductance by up to 3 orders of magnitude. This conformational dependence is due to the effects of odelocalization on the positions of the highest occupied molecular orbital (HOMO) energies. The conductance values for the different conformations are related to electron transfer rates in donor-bridge-acceptor systems, and the effect of shifting the injection energy is examined. The transport properties are found to be extremely sensitive to the alignment between the HOMO energies and Fermi level of the gold electrodes.

AB - The effects of molecular conformation on conductance in oligosilane-bridged metal-molecule-metal junctions are studied theoretically using density functional theory combined with a nonequilibrium Green's function approach. Varying the internal SiSiSiSi dihedral angles in hexasilane diamine chains changes the conductance by up to 3 orders of magnitude. This conformational dependence is due to the effects of odelocalization on the positions of the highest occupied molecular orbital (HOMO) energies. The conductance values for the different conformations are related to electron transfer rates in donor-bridge-acceptor systems, and the effect of shifting the injection energy is examined. The transport properties are found to be extremely sensitive to the alignment between the HOMO energies and Fermi level of the gold electrodes.

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Strong conductance variation in conformationally constrained oligosilane tunnel junctions

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