Related papers: Mode-selective vibrational excitation induced by n…
The inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…
Heating in nanoscale systems driven out of equilibrium is of fundamental importance, has ramifications for technological applications, and is a challenge to characterize experimentally. Prior experiments using nanoscale junctions have…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local…
We investigate gold-4,4'-bipyridine-gold single-molecule junctions with the mechanically controllable break junction technique at cryogenic temperature ($T=4.2\,\text{K}$). We observe bistable probabilistic conductance switching between the…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
In this experiment liquid water is subject to an inhomogeneous electric field (${\nabla}^2 E_a {\approx} 10^{10} \frac{V}{m^2}$ ) using a high voltage (20 kV) point-plane electrode system. With interferometry it was found that the…
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…
Impressive advances in nanoscience permit nowadays to manipulate single molecules and broadly control many of their properties. Still, tuning the molecular charge and vibrational properties of single molecules embedded in nanojunctions in…
Nonequilibrium states induced by an applied bias voltage (V) and the corresponding current-voltage characteristics of one-dimensional models describing band and Mott insulators are investigated theoretically by using nonequilibrium Green's…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
The role of local electron-vibration and electron-electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approach…
Fully quantized mechanical motion of a single-level quantum dot coupled to two voltage biased electronic leads is studied. It is found that there are two different regimes depending on the applied voltage. If the bias voltage is below a…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…