Related papers: Electron transport through a diatomic molecule
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
We discuss the quantum transport of electrons through a resonant tunnel junction coupled to a nanomechanical oscillator at zero temperature. By using the Green's function technique we calculate the transport properties of electrons through…
Spin-dependent electronic transport through a quantum dot side-coupled to two quantum dots and attached to ferromagnetic leads with collinear (parallel and antiparallel) magnetizations is analyzed theoretically. The intra-dot Coulomb…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moiety which is connected to i) thiol anchor groups on both…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
The formula derived by Meir and Wingreen [Phys. Rev. Lett. {\bf 68}, 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized to the case of a nonorthogonal basis set. As in the…
We study non-equilibrium electron transport through a quantum dot coupled to metallic leads. We use an alternative equation of motion approach in which we calculate the retarded Green function of the impurity by differentiating Green…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…