Related papers: Electron transport through molecular bridge system…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
We present a detailed theoretical investigation of the effect of Coulomb interactions on electron transport through quantum dots and double barrier structures connected to a voltage source via an arbitrary linear impedance. Combining real…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
The effect of a thermal environment on electron (or hole) transfer through molecular bridges and on the electron conduction properties of such bridges is studied. Our steady state formalism based on an extension of the Redfield theory (D.…
We analyze the current and the shot-noise of an electron interferometer made of the helical edge states of a two-dimensional topological insulator within the framework of non-equilibrium Green's functions formalism. We study in detail…
Motivated by activities of several experimental groups we investigate electron transport through two coherent, strongly coupled quantum dots ("double quantum dots"), taking into account both intra- and inter-dot Coulomb interactions. The…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
The transition matrix elements between the correlated $N$ and $N\!+\!1$ electron states of a quantum dot are calculated by numerical diagonalization. They are the central ingredient for the linear and non--linear transport properties which…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
Nonequilibrium electronic transport through a polymer chain is investigated by the scattering state operator method. The polymer chain is described by an electron-lattice coupling model and its two ends are connected with metal electrodes…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a…
The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we…