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At least 19 records

First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon

The mean free paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles–based understanding of the spectral distribution of phonon MFPs in recent years, the spectral distribution of electron MFPs remains unclear. We compute the energy-dependent electron scatterings and MFPs in silicon from first principles. The electrical conductivity accumulation with respect to electron MFPs is compared to that of the phonon thermal conductivity accumulation to illustrate the quantitative impact of nanostructuring on electron and phonon transport. By combining all electron and phonon transport properties from first principles, we predict the thermoelectric properties of the bulk and nanostructured silicon, and find that silicon with 20 nm nanograins can result in a higher than five times enhancement in their thermoelectric figure of merit as the grain boundaries scatter phonons more significantly than that of electrons due to their disparate MFP distributions.

36 MATERIALS SCIENCE↗

Reconstructing phonon mean-free-path contributions to thermal conductivity using nanoscale membranes

Knowledge of the mean-free-path distribution of heat-carrying phonons is key to understanding phonon-mediated thermal transport. We show that thermal conductivity measurements of thin membranes spanning a wide thickness range can be used to characterize how bulk thermal conductivity is distributed over phonon mean free paths. A noncontact transient thermal grating technique was used to measure the thermal conductivity of suspended Si membranes ranging from 15–1500 nm in thickness. A decrease in the thermal conductivity from 74–13% of the bulk value is observed over this thickness range, which is attributed to diffuse phonon boundary scattering. Because of the well-defined relation between the membrane thickness and phonon mean-free-path suppression, combined with the range and accuracy of the measurements, we can reconstruct the bulk thermal conductivity accumulation vs. phonon mean free path, and compare with theoretical models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modification of the parallel scattering mean free path of cosmic rays in the presence of adiabatic focusing

The cosmic ray mean free path in a large-scale nonuniform guide magnetic field with superposed magnetostatic turbulence is calculated to clarify some conflicting results in the literature. A new, exact integro-differential equation for the cosmic-ray anisotropy is derived from the Fokker-Planck transport equation. A perturbation analysis of this integro-differential equation leads to an analytical expression for the cosmic ray anisotropy and the focused transport equation for the isotropic part of the cosmic ray distribution function. The derived parallel spatial diffusion coefficient and the associated cosmic ray mean free path include the effect of adiabatic focusing and reduce to the standard forms in the limit of a uniform guide magnetic field. For the illustrative case of isotropic pitch angle scattering, the derived mean free path agrees with the earlier expressions of Beeck and Wibberenz, Bieber and Burger, Kota, and Litvinenko, but disagrees with the result of Shalchi. The disagreement with the expression of Shalchi is particularly strong in the limit of strong adiabatic focusing.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurement of the hot electron mean free path and the momentum relaxation rate in GaN

We present a method for measuring the mean free path and extracting the momentum relaxation time of hot electrons in GaN using the hot electron transistor (HET). In this device, electrons are injected over a high energy emitter barrier into the base where they experience quasi-ballistic transport well above the conduction band edge. After traversing the base, high energy electrons either surmount the base-collector barrier and become collector current or reflect off the barrier and become base current. We fabricate HETs with various base thicknesses and measure the common emitter transfer ratio (α) for each device. The mean free path is extracted by fitting α to a decaying exponential as a function of base width and the relaxation time is computed using a suitable injection velocity. For devices with an injection energy of ∼1 eV, we measure a hot electron mean free path of 14 nm and calculate a momentum relaxation time of 16 fs. These values are in agreement with theoretical calculations where longitudinal optical phonon scattering is the dominant momentum relaxation mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron mean free path from angle-dependent photoelectron spectroscopy of aerosol particles

We propose angle-resolved photoelectron spectroscopy of aerosol particles as an alternative way to determine the electron mean free path of low energy electrons in solid and liquid materials. The mean free path is obtained from fits of simulated photoemission images to experimental ones over a broad range of different aerosol particle sizes. The principal advantage of the aerosol approach is twofold. First, aerosol photoemission studies can be performed for many different materials, including liquids. Second, the size-dependent anisotropy of the photoelectrons can be exploited in addition to size-dependent changes in their kinetic energy. These finite size effects depend in different ways on the mean free path and thus provide more information on the mean free path than corresponding liquid jet, thin film, or bulk data. The present contribution is a proof of principle employing a simple model for the photoemission of electrons and preliminary experimental data for potassium chloride aerosol particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A DIRECT APPROACH FOR DETERMINING THE PERPENDICULAR MEAN FREE PATH OF SOLAR ENERGETIC PARTICLES IN A TURBULENT AND SPATIALLY VARYING MAGNETIC FIELD

A direct approach for explicitly determining the perpendicular mean free path of solar energetic particles (SEPs) influenced by parallel diffusion and composite dynamical turbulence in a spatially varying magnetic field is presented. As theoretical applications of the direct approach, we investigate the inherent relations between the perpendicular mean free path and various parameters concerning physical properties of SEPs as well as those of interplanetary conditions such as the solar wind and the turbulent magnetic field. Comparisons of the perpendicular mean free paths with and without adiabatic focusing are also presented. The direct method shows encouraging agreement with spacecraft observations, suggesting it is a reliable and useful tool for use in theoretical investigations and space weather forecasting.

79 ASTRONOMY AND ASTROPHYSICS↗

Measuring the Mean Free Path of H i Ionizing Photons at 3.2 ≤ z ≤ 4.6 with DESI Y1 Quasars

The mean free path of ionizing photons in the intergalactic medium (IGM; λ $^{912}_{mpf}$ ) is a crucial quantity in modeling the ionization state of the IGM and the extragalactic ultraviolet background, and it is widely used in hydrodynamical simulations of galaxies and reionization. We construct the largest quasar spectrum data set to date—12,595 signal-to-noise ratio > 3 spectra—using the Y1 observations of the Dark Energy Spectroscopic Instrument, to make the most precise model-independent measurement of the mean free path at 3.2 ≤ z ≤ 4.6. By stacking the spectra in 17 redshift bins and modeling the Lyman-continuum profile, we get a redshift evolution λ $^{912}_{mpf}$ ∝ ( 1 + z ) − 4.27 at 2 ≤ z ≤ 5, which is much shallower than the previous estimate, λ $^{912}_{mpf}$ ∝ ( 1 + z ) − 5.4 . We then explore the sources of systematic bias, including the choice of the intrinsic quasar continuum, the consideration of Lyman-series opacity and Lyman-limit opacity evolution, and the definition of λ $^{912}_{mpf}$ . Combining our results with estimates of λ $^{912}_{mpf}$ at higher redshifts, we conclude at high confidence that the evolution in λ $^{912}_{mpf}$ steepens at z ≈ 5. We interpret this inflection as the transition from the end of H i reionization to a fully ionized plasma that characterizes the IGM of the past ∼10 billion yr.

79 ASTRONOMY AND ASTROPHYSICS↗

Role of low-energy phonons with mean-free-paths >0.8 μm in heat conduction in silicon

Despite recent progress in the first-principles calculations and measurements of phonon mean-free-paths (ℓ), contribution of low-energy phonons to heat conduction in silicon is still inconclusive, as exemplified by the discrepancies as large as 30% between different first-principles calculations. In this study, we investigate the contribution of low-energy phonons with ℓ>0.8 μm by accurately measuring the cross-plane thermal conductivity (Λ cross ) of crystalline silicon films by time-domain thermoreflectance (TDTR), over a wide range of film thicknesses 1≤ h f ≤ 10 μm and temperatures 100 ≤ T ≤ 300 K. We employ a dual-frequency TDTR approach to improve the accuracy of our Λ cross measurements. We find from our Λ cross measurements that phonons with ℓ>0.8 μm contribute 53 W m -1 K -1 (37%) to heat conduction in natural Si at 300 K while phonons with ℓ>3 μm contribute 523 W m -1 K -1 (61%) at 100 K, >20% lower than first-principles predictions of 68 W m -1 K -1 (47%) and 717 W m -1 K -1 (76%), respectively. Using a relaxation time approximation (RTA) model, we demonstrate that macroscopic damping (e.g., Akhieser s damping) eliminates the contribution of phonons with mean-free-paths >20 μm at 300 K, which contributes 15 W m -1 K -1 (10%) to calculated heat conduction in Si. Thus, we propose that omission of the macroscopic damping for low-energy phonons in the first-principles calculations could be one of the possible explanations for the observed differences between our measurements and calculations. Finally, our work provides an important benchmark for future measurements and calculations of the distribution of phonon mean-free-paths in crystalline silicon.

36 MATERIALS SCIENCE↗

Low-energy electron inelastic mean free path in materials

We show that the dielectric approach can determine electron inelastic mean free paths in materials with an accuracy equivalent to those from first-principle calculations in the GW approximation of many-body theory. The present approach is an alternative for calculating the hot-electron lifetime, which is an important quantity in ultrafast electron dynamics. This approach, applied here to solid copper for electron energies below 100 eV, yields results in agreement with experimental data from time-resolved two-photon photoemission, angle-resolved photoelectron spectroscopy, and X-ray absorption fine structure measurements in the energy ranges 2–3.5, 10–15, and 60–100 eV, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Parallel transport of long mean-free-path plasma along open magnetic field lines: Parallel heat flux

In a long mean-free-path plasma where temperature anisotropy can be sustained, the parallel heat flux has two components with one associated with the parallel thermal energy and the other the perpendicular thermal energy. Due to the large deviation of the distribution function from local Maxwellian in an open field line plasma with low collisionality, the conventional perturbative calculation of the parallel heat flux closure in its local or non-local form is no longer applicable. Here, a non-perturbative calculation is presented for a collisionless plasma in a two-dimensional flux expander bounded by absorbing walls. Specifically, closures of previously unfamiliar form are obtained for ions and electrons, which relate two distinct components of the species parallel heat flux to the lower order fluid moments such as density, parallel flow, parallel and perpendicular temperatures, and the field quantities such as the magnetic field strength and the electrostatic potential. The plasma source and boundary condition at the absorbing wall enter explicitly in the closure calculation. Although the closure calculation does not take into account wave-particle interactions, the results based on passing orbits from steady-state collisionless drift-kinetic equation show remarkable agreement with fully kinetic-Maxwell simulations. As an example of the physical implications of the theory, the parallel heat flux closures are found to predict a surprising observation in the kinetic-Maxwell simulation of the 2D magnetic flux expander problem, where the parallel heat flux of the parallel thermal energy flows from low to high parallel temperature region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Long mean free paths of room-temperature THz acoustic phonons in a high thermal conductivity material

We report measurements of room-temperature mean free paths of long-lived THz acoustic phonons in wurtzite GaN. Longitudinal phonon wave packets are excited and probed by femtosecond laser pulses in two InGaN-GaN multiple quantum well structures separated by a GaN layer. By measuring the temperature dependence of the phonon attenuation in the range 80–300 K we isolate the intrinsic phonon mean free path at 300 K which is found to be 5.3 and 3.5 μm at 1.06 and 1.43 THz, respectively. The measurements are found to be in good agreement with ab initio calculations which show that the main channel of the acoustic phonon decay is a three-phonon scattering process involving the acoustic phonon and two high-frequency optical phonons. Here, our results indicate that the contribution of low-THz acoustic phonons to thermal transport in GaN is relatively smaller than in Si; thus finite size effects are expected to be less important in GaN.

36 MATERIALS SCIENCE↗

Effect of polarization field on mean free path of phonons in indium nitride

The effect of built-in-polarization field on mean free path of acoustic phonons in bulk wurtzite indium nitride (InN) has been theoretically investigated. The elastic constant of the material gets modified due to the existence of polarization field. As a result velocity and Debye frequency of phonons get enhanced. The various scattering rates of phonons are suppressed by the effect of polarization field, which implies an enhanced combined relaxation time. Thus phonons travel freely for a longer distance between two successive scatterings. This would enhance the thermal transport properties of the material when built-in-polarization field taken into account. Hence by the application of electric field the transport properties of such materials can be controlled as and when desired.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Parallel transport of long mean-free-path plasmas along open magnetic field lines: Plasma profile variation

Parallel transport of long mean-free-path plasma along an open magnetic field line is characterized by strong temperature anisotropy, which is driven by two effects. The first is magnetic moment conservation in a non-uniform magnetic field, which can transfer energy between parallel and perpendicular degrees of freedom. The second is decompressional cooling of the parallel temperature due to parallel flow acceleration by conventional presheath electric field which is associated with the sheath condition near the wall surface where the open magnetic field line intercepts the discharge chamber. To the leading order in gyroradius to system gradient length scale expansion, the parallel transport can be understood via the Chew-Goldbeger-Low (CGL) model which retains two components of the parallel heat flux, i.e., q{sub n} associated with the parallel thermal energy and q{sub s} related to perpendicular thermal energy. It is shown that in addition to the effect of magnetic field strength (B) modulation, the two components (q{sub n} and q{sub s}) of the parallel heat flux play decisive roles in the parallel variation of the plasma profile, which includes the plasma density (n), parallel flow (u), parallel and perpendicular temperatures (T{sub Parallel-To} and T{sub Up-Tack }), and the ambipolar potential ({phi}). Both their profile (q{sub n}/B and q{sub s}/B{sup 2}) and the upstream values of the ratio of the conductive and convective thermal flux (q{sub n}/nuT{sub Parallel-To} and q{sub s}/nuT{sub Up-Tack }) provide the controlling physics, in addition to B modulation. The physics described by the CGL model are contrasted with those of the double-adiabatic laws and further elucidated by comparison with the first-principles kinetic simulation for a specific but representative flux expander case.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Phonon Mean Free Path Spectroscopy: Theory and Experiments

Chapter 6 reviews the current status of resolving the phonon mean free path distribution in real materials from both the computational and experimental perspectives, which is essential for engineering materials at the nanoscale to achieve desirable thermal transport properties.

Hua, Chengyun↗

Unveiling the principle descriptor for predicting the electron inelastic mean free path based on a machine learning framework

The TPP-2M formula is the most popular empirical formula for the estimation of the electron inelastic mean free paths (IMFPs) in solids from several simple material parameters. The TPP-2M formula, however, poorly describes several materials because it relies heavily on the traditional least-squares analysis. Herein, we propose a new framework based on machine learning to overcome the weakness. This framework allows a selection from an enormous number of combined terms (descriptors) to build a new formula that describes the electron IMFPs. The resulting framework not only provides higher average accuracy and stability but also reveals the physics meanings of several newly found descriptors. Using the identified principle descriptors, a complete physics picture of electron IMFPs is obtained, including both single and collective electron behaviors of inelastic scattering. Our findings suggest that machine learning is robust and efficient to predict the IMFP and has great potential in building a regression framework for data-driven problems. Furthermore, this method could be applicable to find empirical formula for given experimental data using a series of parameters given a priori, holds potential to find a deeper connection between experimental data and a priori parameters.

36 MATERIALS SCIENCE↗

Photocurrent in bulk heterojunction solar cells with similar electron and hole mean free path

We present photocurrents at several temperatures carried out in a bulk heterojunction photovoltaic device. To explain the results, we developed an analytical model assuming non-injecting contacts and equal mean free paths for electrons and holes. The fitting of the equation to the experimental data provided the temperature evolution of the charge transfer state dissociation probability (P) and μτ, where μ is the charge carrier mobility and τ is the charge carrier lifetime. The photocurrent expression tends towards a saturation value of eGPL for high electric fields, where GP is the generation rate of charge carriers.

14 SOLAR ENERGY↗