Related papers: Oligoyne molecular junctions for efficient room te…

Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…

We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes. We find the conductance of polyynes an order of magnitude larger compared…

We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…

The effect of electron-phonon (e-ph) coupling on thermal transport across metal-nonmetal interfaces is yet to be completely understood. In this paper, we use a series of molecular dynamics (MD) simulations with e-ph coupling effect included…

Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids, or vice versa for cooling. To be competitive with conventional energy-generation technologies, a thermoelectric material must…

We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…

The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory combined with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on…

While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here…

We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…

IV-VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of…

The adiabatic cristal model is offered. It is shown that springy nuclei oscillations relatively electronic envelops and waves of such oscillations (inherent oscillations and waves) may exist in crystals. The analysis of experimental…

Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…

We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…

The low temperature transport of electron, or vibrational or electronic exciton towards polymer chains turns out to be dramatically sensitive to its interaction with transverse acoustic vibrations. We show that this interaction leads to…

We present atomistic valence force field calculations of thermal transport in Si nanowires of diameters from 12nm down to 1nm. We show that as the diameter is reduced, the phonon density-of-states and transmission function acquire a finite…

Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…

The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing 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…

We present systematic thermal conductivity measurements of suspended thin graphite ribbons, 234-527 nm thick, using a four-probe 3-omega method. Unlike recent reports of phonon hydrodynamics and exceptionally high thermal conductivity in…