arXiv subjects

Bo Song

Publications and source records attributed to Bo Song.

58 records · Page 4Linked to original sources

arXiv2007

DFT-based calculation of Coulomb blockade in molecular junction

Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade regime). In this regime, the non-equilibrium Green function is usually substituted with master equation approaches, which prevents the density functional theory from describing Coulomb blockade in non-equilibrium case. Last year, we proposed an Ansatz to combine the non-equilibrium Green function technique with the equation of motion method. With help of it, Coulomb blockade was obtained by non-equilibrium Green function, and completely agrees with the master equation results [Phys. Rev. B \textbf{76}, 045408 (2007)]. Here, by the Ansatz, we show a new way to introduce Coulomb blockade correction to DFT calculation in non-equilibrium case. And the characteristics of Coulomb blockade are obtained in the calculation of a $toy$ molecule correctly.

cond-mat.mes-hall↗

arXiv2007

Molecular junctions in the Coulomb blockade regime: rectification and nesting

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.

cond-mat.mes-hall↗

arXiv2005

A wave function based ab initio non-equilibrium Green's function approach to charge transport

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. In addition we present an extension so as to include effects of the two-particle propagator. Our procedure is demonstrated for a dithiolbenzene molecule between silver electrodes. The full current-voltage characteristic is calculated. Specific conclusions for the contribution of correlation and two-particle effects are derived. The latter are found to contribute about 5% to the current. The order of magnitude of the current coincides with experiments.

cond-mat.mtrl-sci↗

arXiv2005

An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.

cond-mat.mtrl-sci↗