Molecular junctions in the Coulomb blockade regime: rectification and nesting

Abstract

Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging effects do play an important role (Coulomb blockade regime). As a minimal model we consider a molecular junction with two spatially separated donor and acceptor sites. Depending on their mutual coupling to the electrodes, the resulting transport observables show well defined features such as rectification effects in the I-V characteristics and nesting of the stability diagrams. To be able to accomplish these results, we have developed a theory which allows to explore the charging regime via the nonequilibrium Green function formalism parallel to the widely used master equation technique. Our results, beyond their experimental relevance, offer a transparent framework for the systematic and modular inclusion of a richer physical phenomenology.

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• DFT-based many-body analysis of electron transport through molecules
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• Coulomb blockade and Kondo effect in the electronic structure of Hubbard molecules connected to metallic leads: a finite-temperature exact-diagonalization study
• A Cartesian Quasi-classical Model to Nonequilibrium Quantum Transport: The Anderson Impurity Model
• Negative Differential Conductance in Nano-junctions: A Current Constrained Approach
• Symmetry breaking and restoration using the equation-of-motion technique for nonequilibrium quantum impurity models
• Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point
• Rectification effects in coherent transport through single molecules