Related papers: Revealing molecule-internal mechanisms that contro…
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
Phonon heat transport in mesoscopic systems is investigated using methods analogous to the Landauer description of electrical conductance. A "universal heat conductance" expression that depends on the properties of the conducting pathway…
Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
We studied the phononic heat transfer through an atomic dielectric wire with both infinite and finite lengths by using a model Hamiltonian approach. At low temperature under ballistic transport, the thermal conductance contributed by each…
We propose and analyze a new way of using $\pi$ stacking to design molecular junctions that either enhance or suppress a phononic heat current, but at the same time remain conductors for an electric current. Such functionality is highly…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
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…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
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…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…