Related papers: Phonon Interference Effects in Molecular Junctions
On the basis of the nonequilibrium Green's function and nonperturbative canonical transformation for the local electron-phonon interaction (EPI), the quantum transport through a single-molecule transistor(SMT) has been investigated with a…
We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a…
In a number of current experiments in the field of spin-caloritronics a temperature gradient across a nanostructured interface is applied and spin-dependent transport phenomena are observed. However, a lack in the interpretation and…
We consider transport through a vibrating molecular quantum dot contacted to macroscopic leads acting as charge reservoirs. In the equilibrium and nonequilibrium regime, we study the formation of a polaron-like transient state at the…
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…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
We studied the noise spectra of molecule-free and molecule-containing mechanically controllable break junctions. Both types of junctions revealed typical 1/ f noise characteristics at different distances between the contacts with square…
We study thermal transport in a chain of coupled atoms, which can vibrate in longitudinal as well as transverse directions. The particles interact through anharmonic potentials upto cubic order. The problem is treated quantum mechanically.…
Recent observations of destructive quantum interference in single-molecule junctions confirm the role played by quantum effects in the electronic conductance properties of molecular systems. We show here that the destructive interference…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
Negative refraction of coherent phonons is crucial for thermal management and quantum information processing, but it remains unrealized because achieving the suitable dispersion for negative refraction simultaneously with long-range…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferrocene moieties in both branches which due to their metal…
Zero temperature linear response conductance of molecules with Coulomb interaction and with various types of phonon modes is analysed together with local occupation, local moment, charge fluctuations and fluctuations of molecular…
Thermal boundary conductance at a metal-dieletric interface is a quantity of prime importance for heat management at the nanoscale. While the boundary conductance is usually ascribed to the coupling between metal phonons and dielectric…
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From a microscopic perspective, interfacial phonon…