Related papers: Time-Dependent Transport Through Molecular Junctio…
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
Temperature ($T$) dependent conductance $G = G(T)$ data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of $\ln G$…
The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to…
The conductance of a single metal-molecule-metal junction depends critically on the conformations of the molecule. In the simple case of a biphenyl, two phenyl rings linked together by a single C-C bond, the conductance is expected to…
The electron tunneling through a molecular junction modeled by a single site weakly coupled to two leads is studied in the presence of a time-dependent external field using a master equation approach. In the case of small bias voltages and…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We present a microscopic model for calculating the AC conductivity of a finite length line junction made up of two counter or co-propagating single mode quantum Hall edges with possibly different filling fractions. The effect of…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
We present a theoretical study of the electronic transport through a many-level quantum dot driven by time-dependent signals applied at the contacts to the leads. If the barriers oscillate out of phase the system operates like a turnstile…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
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…
We present a fully nonequilibrium calculation of the low-temperature transport properties of a single molecular quantum dot coupled to local phonon mode when an ac field is applied to the gate. The resonant behavior is shown in the…