相关论文: Atomistic S-matrix method for numerical simulation…
In spite of their importance for understanding phonon transport phenomena in thin films and polycrystalline solids, the effects of boundary roughness scattering on phonon specularity and coherence are poorly understood because there is no…
The use of structurally complex lattice defects, such as functional groups, embedded nanoparticles, and nanopillars, to generate phonon scattering is a popular approach in phonon engineering for thermoelectric applications. However, the…
At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In…
In this paper, we present a powerful method (Atomistic Green's Function, AGF) for calculating the effective Hamiltonian of acoustic and elastic wave-scatterers. The ability to calculate the effective Hamiltonian allows for the study of…
We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…
While the atomistic Green's function (AGF) method has the potential to compute spectrally resolved phonon transport across interfaces, most prior formulations of the AGF method provide only the total phonon transmission function that…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
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 have adapted R-matrix theory to calculate phonon scattering across systems of molecular to mesoscopic scale. The key novelty of this work is that the only required information about the scattering region are its normal modes, which are…
Mode space approach has been used so far in NEGF to treat phonon scattering for computational efficiency. Here we perform a more rigorous quantum transport simulation in real space to consider interband scatterings as well. We show a…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
There is still a gap in understanding phonons scattering by geometrical defects at the nanoscale, and it remains a significant challenge for heat transfer management in nanoscale devices and systems. In this study, we aim to explore the…
An analytical Green's function is developed to study the acoustic scattering by a flat plate with a serrated edge. The scattered pressure is solved using the Wiener-Hopf technique in conjunction with the adjoint technique. It is shown that…
Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
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…
We present the detailed treatment of dissipative quantum transport in carbon nanotube field-effect transistors (CNTFETs) using the non-equilibrium Green's function formalism. The effect of phonon scattering on the device characteristics of…
Diffuse phonon scattering strongly affects the phonon transport through a disordered interface. The often-used diffuse mismatch model assumes that phonons lose memory of their origin after being scattered by the interface. Using…
It is widely assumed in the literature that the specularity parameters for phonon transmission (forward scattering) and reflection (backward scattering) at a boundary are identical, i.e., the statistical distributions of the transition…