相关论文: Full-Scattering-Matrix Deterministic Phonon Boltzm…
In this article, we address lattice heat transport in single-walled carbon nanotubes (CNTs) by a quantum mechanical calculation of three-phonon scattering rates in the framework of the Boltzmann transport equation (BTE) and classical…
Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
We present a study of the soft transverse optic phonon mode in SnTe in comparison to the corresponding mode in PbTe using inelastic neutron scattering and ab-initio lattice dynamical calculations. In contrast to previous reports our…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class…
Conventional approaches for modulating thermal conductivity usually rely on structural modifications and therefore cannot achieve reversible in situ regulation. Targeted phonon excitation has recently emerged as a promising strategy for…
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…
Non-diffusive thermal transport has gained extensive research interest recently due to its important implications on fundamental understanding of material phonon mean free path distributions and many nanoscale energy applications. In this…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
In nonmagnetic insulators, phonons are the carriers of heat. If heat enters in a region and temperature is measured at a point within phonon mean free paths of the heated region, ballistic propagation causes a nonlocal relation between…
Improvement of numerical methods for calculating charge transport quantities of materials from the Boltzmann transport equation (BTE) is important for prediction of material properties. In particular, techniques which allow for more…
MCBTE solves the linearized Boltzmann transport equation for phonons in three dimensions using a variance-reduced Monte Carlo solution approach. The algorithm is suited for both transient and steady-state analysis of thermal transport in…
We present a technique for an exact solution of the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. This renders unnecessary an uncontrolled approximation that has…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…
Spatially-resolved heating and cooling in nanostructures is nowadays measured with various nanoscale thermometry techniques, including scanning thermometry. Yet the most commonly used theory of nanoscale heating and thermoelectricity --…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…