Impact of exchange-correlation effects on the IV characteristics of a molecular junction

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Abstract

The role of exchange-correlation effects in nonequilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born and GW approximations) on the Keldysh contour. It is demonstrated how the variation of the molecule's energy levels with the bias voltage can produce anomalous peaks in the dI/dV curve. This effect is suppressed by electronic self-interactions and is therefore underestimated in standard transport calculations based on density functional theory. Inclusion of dynamic correlations introduces quasiparticle (QP) scattering which in turn broadens the molecular resonances. The broadening increases strongly with bias and can have a large impact on the calculated IV characteristic.
Original languageEnglish
JournalPhysical Review Letters
Volume100
Issue number16
Pages (from-to)166804
ISSN0031-9007
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright 2008 American Physical Society

Keywords

  • TRANSPORT
  • CONDUCTANCE

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