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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 …
American Institute of Physics
Publication date: 
28 Apr 2008
Biblio References: 
Volume: 128 Issue: 16 Pages: 164706
The Journal of chemical physics