Related papers: A theoretical view on unimolecular rectification
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
In this paper, we report on the impact of metal/polymer interfaces on the rectifying behavior of novel multi-segmented hybrid nanowires (HNWs) made of metallic and conjugated polymer (CP) segments. Using HNWs integrated in micromachined…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
We study the influence of laser radiation on the electron transport through a molecular wire weakly coupled to two leads. In the absence of a generalized parity symmetry, the molecule rectifies the laser induced current, resulting in…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
We present a self-consistent method for the evaluation of the electronic current flowing through a multi-terminal molecular wire. The method is based on Buttiker- Landauer theory which relates the current to one-electron scattering…
We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor(D-A) type molecular rectifiers. At finite voltage additional non-equilibrium electron-hole pair excitations involving both electrodes…
Charge transfer through nanoscale junctions connecting metallic leads with quantum dots or single molecules is often described within an open system formulation in terms of Redfield theory. Under non-equilibrium conditions, the usually…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
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 para- and ferromagnetic electrodes. Molecule…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
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…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
Rotational spectroscopy is the most accurate method for determining structures of molecules in the gas phase. It is often assumed that a rotational spectrum is a unique "fingerprint" of a molecule. The availability of large molecular…
Combining insights from quantum chemistry calculations with master equations, we discuss a mechanism for negative differential resistance (NDR) in molecular junctions, operated in the regime of weak tunnel coupling. The NDR originates from…