Related papers: Large-area, ensemble molecular electronics: Motiva…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
We develop a new general formulation to explore light-driven electron transport through a single-molecule device with multiple pathways. Three individual systems are proposed including (i) a two-terminal molecular junction based on…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
We present a numerically exact study of charge transport and its fluctuations through a molecular junction driven out of equilibrium by a bias voltage, using the Inchworm quantum Monte Carlo (iQMC) method. After showing how the technique…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The interaction of metal-molecule-metal junctions with light is considered within a simple generic model. We show, for the first time, that light induced current in unbiased junctions can take place when the bridging molecule is…
Inspired by Nature, molecular communications (MC), i.e., use of molecules to encode, transmit and receive information, stands as the most promising communication paradigm to realize nanonetworks. Even though there has been extensive…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
Transport and non-equilibrium magnetization in monolayers of magnetic molecules subject to a bias voltage are considered. We apply a master-equation approach going beyond the sequential-tunneling approximation to study the Coulomb-blockade…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
To take advantage of the exceptional properties of atomically thin transition metal dichalcogenides (TMDC) for advanced devices and catalysts, integration with metallic surfaces is an efficacious approach for facilitating charge carrier…
Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
We present a theory of single-electron tunneling transport through a ferromagnetic nanoparticle in which particle-hole excitations are coupled to spin collective modes. The model employed to describe the interaction between quasiparticles…
A theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer (ET) through molecular bridges in macromolecules with complex donor/acceptor subsystems. Assuming a coherent…