An analytical approach to the electron transport phenomena in molecular devices is presented. The analyzed devices are composed of various molecular bridges attached to two semi-infinite electrodes. Molecular system is described within the tight-binding model, while the coupling to the electrodes is analyzed through the use of Newns-Anderson chemisorption theory. The current-voltage (I-V) characteristics are calculated through the integration of transmission function in the standard Landauer formulation. The essential question of quantum interference effect of electron waves is discussed in three aspects: (i) the geometry of a molecular bridge, (ii) the presence of an external magnetic field and (iii) the location of chemical substituent.

Coherent electron transport is investigated in a molecular device made of polymeric chain sandwiched between two metallic electrodes. Molecular system is described by a simple Huckel model, while the coupling to the electrodes is treated through the use of Newns-Anderson chemisorption theory. Transport characteristics and noise power are calculated in two response regimes: linear and nonlinear, respectively. Here is shown a strong dependence of the shot noise on: (i) the length of the polymeric chain and (ii) the strength of the molecule-to-electrodes coupling. In particular, detailed discussion of Poissonian to sub-Poissonian crossover in the noise spectra is included. Presented algorithm allows to calculate the lowest possible level of current fluctuations (due to Pauli exclusion principle) in designing molecular devices.Comment: 8 pages, 5 figure

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Here we present a theoretical analysis of inelastic effects on the thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy levels) asymmetrically connected to metallic electrodes (treated within the wide-band approximation) via potential barriers, where molecular vibrations are modeled as dispersionless phonon excitations. Nonperturbative computational scheme, used in this work, is based on Green's function theory within the framework of polaron transformation (GFT-PT), which maps the many-body electron-phonon interaction problem into a one-body multi-channel single-electron scattering problem. It is shown that all the thermoelectric characteristics are dominated by the quantum transport of virtual polarons due to a strong electron-phonon coupling. r

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 (with discrete energy levels) weakly connected to metallic electrodes (treated within the wide-band approximation), where molecular vibrations are modeled as dispersionless phonon excitations. Nonperturbative computational scheme, used in this work, is based on the Green's function theory within the framework of mapping technique (GFT-MT) which transforms the many-body electron-phonon interaction problem into a one-body multi-channel single-electron scattering problem. In particular, it is shown that quantum coherent transport of virtual polarons through the molecule can be a dominant factor justifying some well-known discrepancies between theoretical calculations and experimental results.

The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot with discrete energy levels, while the coupling to the electrodes is treated within a broad band theory. Owing to this model we find self-consistent occupation of particular energy levels and orbital energies of the wire in the presence of transport. The nonlinear conductance and current-voltage characteristics are investigated as a function of bias voltage in the case of symmetric and asymmetric coupling to the electrodes. It is shown that the shape of that curves are determined by the combined effect of the electronic structure of the molecule and by electron-electron repulsion.Comment: 5 pages, 3 figures; accepted in Physica

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to paraand ferromagnetic electrodes. Molecule itself is described with the help of Hückel (tight-binding) model with the electron interactions treated within Hubbard approach, while the coupling to the electrodes is modeled through the use of a broad-band theory. Coulomb interactions within molecular wire are treated by means of the Hartree-Fock (HF) approximation. For the case of asymmetric coupling to paramagnetic electrodes, charging-induced rectification effect in biased molecular devices is discussed as a consequence of Coulomb repulsion. For the system with ferromagnetic electrodes, a significant magnetoresistance (MR) is predicted and its oscillations generated by Coulomb interactions are considered.

Abstract:The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime. Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic electrodes via potential barriers. Based on this model, we calculate nonlinear transport characteristics (conductance-voltage and current-voltage dependences) and compare them with the results obtained within a self-consistent field approach. It is shown that the shape of transport characteristics is determined by the combined effect of the electronic structure of molecular quantum dots and by the Coulomb blockade. In particular, the following phenomena are discussed in detail: the suppression of the current at higher voltages, the charging-induced rectification effect, the charging-generated changes of conductance gap and the temperature-induced as well as broadening-generated smoothing of current steps.