Impact of Exchange-Correlation Effects on theIVCharacteristics of a Molecular Junction

2008/03/06 by Kristian S. Thygesen · 4 citations
Engineering · Materials Science · Physics and Astronomy · #Graphene research and applications #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.100.166804

published as Phys. Rev. Lett. 100, 166804 (2008) · 4 pages, 3 figures. Phys. Rev. Lett. (accepted)

arxiv created 2008/03/06 · openalex publication_date 2008/04/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/31

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.

Citations

• Driving Current through Single Organic Molecules
• Landauer formula for the current through an interacting electron region

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• Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes
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