Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2008-05-12
J. Chem. Phys. 128, 164706 (2008)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
10 pages, 7 figures
Scientific paper
10.1063/1.2905216
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential barriers. Using various metallic/semiconducting carbon nanotubes and alkane dithiol molecules as active parts of a molecular bridge, we perform self-consistent quantum transport calculations under the nonequilibrium Green's function formalism coupled to a three-dimensional Poisson solver for a mutual description of chemistry and electrostatics. Our results sketch a particular tracking relationship between the device's local density of states and the contact electrochemical potentials that can effectively condition the conduction process by altering the electronic structure of the molecular system. Such change is unassociated to electronic/phononic scattering effects while its extent is highly correlated to the conducting character of the system, giving rise to an increase of the intrinsic resistance of molecules with a semiconducting character and a symmetric mass-center disposition.
Deretzis Ioannis
Magna Antonino La
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