Related papers: Revealing molecule-internal mechanisms that contro…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
Periodic hole array phononic crystals (PnC) can strongly modify the phonon dispersion relations, and have been shown to influence thermal conductance coherently, especially at low temperatures where scattering is suppressed. One very…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
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…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
We investigate the effect of confinement and orientation on the phonon transport properties of ultra-thin silicon layers of thicknesses between 1 nm-16 nm. We employ the modified valence force field method to model the lattice dynamics and…
In low-dimensional systems, the combination of reduced dimensionality, strong interactions, and topology has led to a growing number of many-body quantum phenomena. Thermal transport, which is sensitive to all energy-carrying degrees of…
We carry out experiments on single-molecule junctions at low temperatures, using the mechanically controlled break junction technique. Analyzing the results received with more than ten different molecules the nature of the first peak in the…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…
Recent experimental advances probing coherent phonon and electron transport in nanoscale devices at contact have motivated theoretical channel-based analyses of conduction based on the nonequilibrium Green's function formalism. The…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We study the thermal conductivity of amorphous solids by constructing a continuum model whose degrees of freedom are propagating vibrational modes (phonons) and extended Volterra dislocation line defects with their own vibrational degrees…
The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…
Recently, there have been increasing interests in phonon thermal transport in low dimensional materials, due to the crucial importance for dissipating and managing heat in micro and nano electronic devices. Significant progresses have been…