7 Scopus citations

Abstract

Stimulated by recent experiments for diblock molecular junctions, we investigated a possible mechanism to explain the giant diode property by focusing on the electron correlation effect. Based on our observation that the first-principles generalized gradient approximation (GGA) fails to account for the large rectification behavior at high voltage, we have made nonequilibrium many-body calculations using the extended Hubbard model. Theoretical calculations including the electron correlation effect within the self-consistent GW approximation using Keldysh Green's functions give a large enhancement of the diode property over the mean-field result. We suggest that the many-body electron collision effect confined in one of the diblocks is necessary to explain the large rectification behavior found in experiments.

Original languageEnglish (US)
Article number115436
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number11
DOIs
StatePublished - Sep 22 2011

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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