S. Mei

Full-dispersion Monte Carlo simulation of phonon transport in micron-sized graphene nanoribbons

We simulate phonon transport in suspended graphene nanoribbons (GNRs) with real-space edges and experimentally relevant widths and lengths (from submicron to hundreds of microns). The full-dispersion phonon Monte Carlo simulation technique, which we describe in detail, involves a stochastic solution to the phonon Boltzmann transport equation with the relevant scattering mechanisms (edge, three-phonon, isotope, and grain boundary scattering) while accounting for the dispersion of all three acoustic phonon branches, calculated from the fourth-nearest-neighbor dynamical matrix. We accurately reproduce the results of several experimental measurements on pure and isotopically modified samples [S. Chen et al., ACS Nano 5, 321 (2011);S. Chen et al., Nature Mater. 11, 203 (2012); X. Xu et al., Nat. Commun. 5, 3689 (2014)]. We capture the ballistic-to-diffusive crossover in wide GNRs: room-temperature thermal conductivity increases with increasing length up to roughly 100 μm, where it saturates at a value of 5800 W/m K. This finding indicates that most experiments are carried out in the quasiballistic rather than the diffusive regime, and we calculate the diffusive upper-limit thermal conductivities up to 600 K. Furthermore, we demonstrate that calculations with isotropic dispersions overestimate the GNR thermal conductivity. Zigzag GNRs have higher thermal conductivity than same-size armchair GNRs, in agreement with atomistic calculations.

Thermal conductivity of III-V semiconductor superlattices

This paper presents a semiclassical model for the anisotropic thermal transport in III-V semiconductor superlattices (SLs). An effective interface rms roughness is the only adjustable parameter. Thermal transport inside a layer is described by the Boltzmann transport equation in the relaxation time approximation and is affected by the relevant scattering mechanisms (three-phonon, mass-difference, and dopant and electron scattering of phonons), as well as by diffuse scattering from the interfaces captured via an effective interface scattering rate. The in-plane thermal conductivity is obtained from the layer conductivities connected in parallel. The cross-plane thermal conductivity is calculated from the layer thermal conductivities in series with one another and with thermal boundary resistances (TBRs) associated with each interface; the TBRs dominate cross-plane transport. The TBR of each interface is calculated from the transmission coefficient obtained by interpolating between the acoustic mismatch mod...

Rayleigh waves, surface disorder, and phonon localization in nanostructures

We introduce a technique to calculate thermal conductivity in disordered nanostructures: a finite-difference time-domain (FDTD) solution of the elastic wave equation combined with the Green-Kubo formula. The technique captures phonon wave behavior and scales well to nanostructures that are too large or too surface disordered to simulate with many other techniques. We investigate the role of Rayleigh waves and surface disorder on thermal transport by studying graphenelike nanoribbons with free edges (allowing Rayleigh waves) and fixed edges (prohibiting Rayleigh waves). We find that free edges result in a significantly lower thermal conductivity than fixed ones. Free edges both introduce Rayleigh waves and cause all low-frequency modes (bulk and surface) to become more localized. Increasing surface disorder on free edges draws energy away from the center of the ribbon and toward the disordered edges, where it gets trapped in localized surface modes. These effects are not seen in ribbons with fixed boundary conditions and illustrate the importance of phonon surface modes in nanostructures.

Modeling quantum cascade lasers: Coupled electron and phonon transport far from equilibrium and across disparate spatial scales

Quantum cascade lasers (QCLs) are high-power coherent light sources in the midinfrared and terahertz parts of the electromagnetic spectrum. They are devices in which the electronic and lattice systems are far from equilibrium, strongly coupled to one another, and the problem bridges disparate spatial scales. We present our ongoing work on the multiphysics and multiscale simulation of far-from-equilibrium transport of charge and heat in midinfrared QCLs.

Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order

Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs, and InAs were optimized to obtain accurate phonon dispersions and temperature-dependent thermal conductivity. Calculations of thermal transport in ternary III-Vs commonly employ the virtual-crystal approximation (VCA), where the structure is assumed to be a random alloy and all group-III atoms (cations) are treated as if they have an effective weighted-average mass. Here, we showed that is critical to treat atomic masses explicitly, and that the thermal conductivity obtained with explicit atomic masses differs considerably from the value obtained with the average VCA cation mass. The larger the difference between the cation masses, the poorer the VCA prediction for thermal conductivity. The random-alloy assumption in the VCA is also challenged, because X-ray diffraction and transmission electron microscopy show order in InGaAs, InAlAs, and GaAlAs epi-layers. We calculated thermal conductivity for three common types of order [CuPt-B, CuAu-I, and triple-period-A (TPA)] and showed that the experimental results for In

Boundaries, interfaces, point defects, and strain as impediments to thermal transport in nanostructures

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Quantum Transport Simulation of High-Power 4.6-μm Quantum Cascade Lasers

Ga

Phonon Monte Carlo: Generating Random Variates for Thermal Transport Simulation

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The Role of Interfaces in the Thermal Transport in InAlAs/InGaAs Superlattices

As and In

Thermal transport of III-V semiconductor materials and superlattices based on molecular dynamics with optimized Tersoff potentials

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