Related papers: Transmission eigenchannels for coherent phonon tra…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
We demonstrate that the single-channel transmission in the resonance tunneling regime exhibits self-similarity as a function of the nanowire length and the energy of incident electrons. The self-similarity is used to design the nonlinear…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
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 combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…
In this commentary, we clarify that the Landauer formula is not limited to the phonon gas model. It is fundamentally more general and applies to both particle- and wave-based descriptions of phonons, provided the transmission function is…
We present an analysis of the transient electronic and transport properties of a nanojunction in the presence of electron-electron and electron-phonon interactions. We introduce a novel numerical approach which allows for an efficient…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
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…
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…
We study heat current autocorrelation function and thermal conductivity in core-shell nanowires by using molecular dynamics simulations. Interestingly, a remarkable oscillation effect in heat current autocorrelation function is observed in…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Interactions between mesoscopic devices induced by interface acoustic phonons propagating in the plane of a two-dimensional electron system (2DES) are investigated by phonon-spectroscopy. In our experiments ballistic electrons injected from…
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…
The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…