Many-body theory of electronic transport in single-molecule heterojunctions

J. P. Bergfield, C. A. Stafford

Research output: Contribution to journalArticlepeer-review

84 Scopus citations


A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is the Coulomb self-energy matrix ΣC of the junction. ΣC is evaluated exactly in the sequential-tunneling limit, and the correction due to finite tunneling width is evaluated self-consistently using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. Our approach reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified transport theory. As a first application of our theory, we have calculated the thermoelectric power and differential conductance spectrum of a benzenedithiol-gold junction using a semiempirical π -electron Hamiltonian that accurately describes the full spectrum of electronic excitations of the molecule up to 8-10 eV.

Original languageEnglish (US)
Article number245125
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - Jun 23 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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