Phonon Transport in Thin Films: A Lattice Dynamics/Boltzmann Transport Equation Study

2010 ◽  
Author(s):  
Daniel P. Sellan ◽  
Joseph E. Turney ◽  
Eric S. Landry ◽  
Alan J. H. McGaughey ◽  
Cristina H. Amon
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Phonon Modes ◽  
Bulk Phonon ◽  
Plane Direction ◽  
The Cross ◽  
Phonon Properties

The cross-plane and in-plane phonon thermal conductivities of Stillinger-Weber (SW) silicon thin films are predicted using the Boltzmann transport equation under the relaxation time approximation. We model the thin films using bulk phonon properties obtained from harmonic and anharmonic lattice dynamics calculations. The cross-plane and in-plane thermal conductivities are reduced from the corresponding bulk value. This reduction is more severe for the cross-plane direction than for the in-plane direction. For the in-plane direction, we find that the predicted reduction in thermal conductivity gives a good lower bound to available experimental results. Including the effects of boundary scattering using the Matthiessen rule, which assumes that scattering mechanisms are independent, yields thermal conductivity predictions that are at most 12% lower than our more accurate results. Neglecting optical phonon modes, while valid for bulk systems, introduces 22.5% error when modeling thin films. Using phonon properties along the [001] direction (i.e., the isotropic approximation) yields bulk predictions that are 15% lower than that when all of the phonon modes are considered. For thin films, this deviation increases to 25%. Our results show that a single bulk phonon mean free path is an inadequate metric for predicting the thermal conductivity reduction in thin films.

Cross-Plane Thermoelectric Properties in Si/Ge Superlattices

2001 ◽  
Vol 691 ◽  
Author(s):  
Bao Yang ◽  
Jian L. Liu ◽  
Kang L. Wang ◽  
Gang Chen
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Molecular Beam ◽  
Temperature Sensors ◽  
Transmission Line Model ◽  
Voltage Oscillation ◽  
Plane Direction ◽  
The Cross

ABSTRACTIn this paper, a set of methods is developed to measure the Seebeck coefficient, electrical conductivity, and thermal conductivity in the cross-plane direction of thin films. The method employs microfabricated heaters, voltage and temperature sensors, and phase-lock amplifiers to determine the temperature and Seebeck voltage oscillation in the cross-plane direction of the samples, from which the thermal conductivity and Seebeck coefficient of thin films are determined simultaneously. The cross-plane electrical conductivity is also measured by a modified transmission line model. These methods are applied to Si/Ge superlattices grown by molecular beam epitaxy.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Group Velocity ◽  
Phonon Lifetime ◽  
Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

Monte Carlo Study of Phonon Heat Conduction in Silicon Thin Films: Role of Optical Phonons

2009 ◽  
Author(s):  
Arpit Mittal ◽  
Sandip Mazumder
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Monte Carlo ◽  
Heat Conduction ◽  
Optical Phonons ◽  
Boltzmann Transport ◽  
Phonon Modes ◽  
Silicon Thin Film ◽  
Silicon Thin Films

The Monte Carlo (MC) method has found prolific use in the solution of the Boltzmann Transport Equation (BTE) for phonons for the prediction of non-equilibrium heat conduction in crystalline thin films. This paper contributes to the state-of-the-art by performing a systematic study of the role of the various phonon modes on thermal conductivity predictions—in particular, optical phonons. A procedure to calculate scattering time-scales with the inclusion of optical phonons is described and implemented. The roles of various phonon modes are assessed. It is found that Transverse acoustic (TA) phonons are the primary carriers of energy at low temperatures. At high temperatures (T > 200K), longitudinal acoustic (LA) phonons carry more energy than TA phonons. When optical phonons are included, there is a significant change in the amount of energy carried by various phonons modes. At room temperature, optical modes are found to carry about 25% of the energy at steady state in Silicon thin films. Most importantly, inclusion of optical phonons results in better match with experimental observations for Silicon thin-film thermal conductivity.

Solving Nongray Boltzmann Transport Equation in Gallium Nitride

2017 ◽  
Vol 139 (10) ◽  
Author(s):  
Ajit K. Vallabhaneni ◽  
Liang Chen ◽  
Man P. Gupta ◽  
Satish Kumar
Keyword(s):  
Gallium Nitride ◽  
Transport Equation ◽  
Thermal Transport ◽  
Hot Spot ◽  
Boltzmann Transport Equation ◽  
Significant Loss ◽  
Computational Time ◽  
Boltzmann Transport ◽  
Phonon Modes ◽  
Fourier Model

Several studies have validated that diffusive Fourier model is inadequate to model thermal transport at submicron length scales. Hence, Boltzmann transport equation (BTE) is being utilized to improve thermal predictions in electronic devices, where ballistic effects dominate. In this work, we investigated the steady-state thermal transport in a gallium nitride (GaN) film using the BTE. The phonon properties of GaN for BTE simulations are calculated from first principles—density functional theory (DFT). Despite parallelization, solving the BTE is quite expensive and requires significant computational resources. Here, we propose two methods to accelerate the process of solving the BTE without significant loss of accuracy in temperature prediction. The first one is to use the Fourier model away from the hot-spot in the device where ballistic effects can be neglected and then couple it with a BTE model for the region close to hot-spot. The second method is to accelerate the BTE model itself by using an adaptive model which is faster to solve as BTE for phonon modes with low Knudsen number is replaced with a Fourier like equation. Both these methods involve choosing a cutoff parameter based on the phonon mean free path (mfp). For a GaN-based device considered in the present work, the first method decreases the computational time by about 70%, whereas the adaptive method reduces it by 60% compared to the case where full BTE is solved across the entire domain. Using both the methods together reduces the overall computational time by more than 85%. The methods proposed here are general and can be used for any material. These approaches are quite valuable for multiscale thermal modeling in solving device level problems at a faster pace without a significant loss of accuracy.

MeV Ion-Beam Bombardment Effects on The Thermoelectric Figures of Merit of Zn4Sb3 and ZrNiSn-Based half-heusler compounds

2007 ◽  
Vol 1020 ◽  
Author(s):  
S. Budak ◽  
S. Guner ◽  
C. Muntele ◽  
C. C. Smith ◽  
B. Zheng ◽  
...  
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Measurement System ◽  
Ion Beam ◽  
Electrical Energy ◽  
Figures Of Merit ◽  
Material Systems ◽  
The Cross ◽  
Conductivity Of Thin Films

AbstractSemiconducting â-Zn4Sb3and ZrNiSn-based half-heusler compound thin films were prepared by co-evaporation for the application of thermoelectric (TE) materials. High-purity solid zinc and antimony were evaporated by electron beam to grow the â-Zn4Sb3thin film while high-purity zirconium powder and nickel tin powders were evaporated by electron beam to grow the ZrNiSn-based half-heusler compound thin film. Rutherford backscattering spectrometry (RBS) was used to analyze the composition of the thin films. The grown thin films were subjected to 5 MeV Si ions bombardments for generation of nanostructures in the films. We measured the thermal conductivity, Seebeck coefficient, and electrical conductivity of these two systems before and after 5 MeV Si ions beam bombardments. The two material systems have been identified as promising TE materials for the application of thermal-to-electrical energy conversion, but the efficiency still limits their applications. The electronic energy deposited due to ionization in the track of MeV ion beam can cause localized crystallization. The nanostructures produced by MeV ion beam can cause significant change in both the electrical and the thermal conductivity of thin films, thereby improving the efficiency. We used the 3ù-method measurement system to measure the cross-plane thermal conductivity ,the Van der Pauw measurement system to measure the cross-plane electrical conductivity, and the Seebeck-coefficient measurement system to measure the cross-plane Seebeck coefficient. The thermoelectric figures of merit of the two material systems were then derived by calculations using the measurement results. The MeV ion-beam bombardment was found to decrease the thermal conductivity of thin films and increase the efficiency of thermal-to-electrical energy conversion.

Study of an Iterative Solution for Boltzmann Transport Equation and Calculation of Thermal Conductivity

2018 ◽  
Vol 777 ◽  
pp. 421-425 ◽  
Author(s):  
Chhengrot Sion ◽  
Chung Hao Hsu
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Numerical Calculation ◽  
Iterative Method ◽  
Transport Equation ◽  
Linear Systems ◽  
Heat Transport ◽  
Boltzmann Transport Equation ◽  
Iterative Solution ◽  
Boltzmann Transport

Many methods have been developed to predict the thermal conductivity of the material. Heat transport is complex and it contains many unknown variables, which makes the thermal conductivity hard to define. The iterative solution of Boltzmann transport equation (BTE) can make the numerical calculation and the nanoscale study of heat transfer possible. Here, we review how to apply the iterative method to solve BTE and many linear systems. This method can compute a sequence of progressively accurate iteration to approximate the solution of BTE.

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