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We study dynamic nonequilibrium electron charging phenomena in ballisticmolecular devices at room temperature that compromise their response to biasand whose nature is evidently distinguishable from static Schottky-typepotential barriers. Using various metallic/semiconducting carbon nanotubes andalkane dithiol molecules as active parts of a molecular bridge, we performself-consistent quantum transport calculations under the nonequilibrium Green'sfunction formalism coupled to a three-dimensional Poisson solver for a mutualdescription of chemistry and electrostatics. Our results sketch a particulartracking relationship between the device's local density of states and thecontact electrochemical potentials that can effectively condition theconduction process by altering the electronic structure of the molecularsystem. Such change is unassociated to electronic/phononic scattering effectswhile its extent is highly correlated to the conducting character of thesystem, giving rise to an increase of the intrinsic resistance of moleculeswith a semiconducting character and a symmetric mass-center disposition.

Bias-driven local density of states alterations and transport in ballistic molecular devices