Mode-Wise Thermal Conductivity of Bismuth Telluride

2013 ◽  
Vol 135 (9) ◽  
Author(s):  
Yaguo Wang ◽  
Bo Qiu ◽  
Alan J. H. McGaughey ◽  
Xiulin Ruan ◽  
Xianfan Xu
Keyword(s):  
Thermal Conductivity ◽  
Bismuth Telluride ◽  
Thermal Transport ◽  
Phonon Dispersion ◽  
Relaxation Times ◽  
Phonon Modes ◽  
Time Resolved ◽  
Transport Control ◽  
Reported Data ◽  
Phonon Properties

Thermal properties and transport control are important for many applications, for example, low thermal conductivity is desirable for thermoelectrics. Knowledge of mode-wise phonon properties is crucial to identify dominant phonon modes for thermal transport and to design effective phonon barriers for thermal transport control. In this paper, we adopt time-domain (TD) and frequency-domain (FD) normal-mode analyses to investigate mode-wise phonon properties and to calculate phonon dispersion relations and phonon relaxation times in bismuth telluride. Our simulation results agree with the previously reported data obtained from ultrafast time-resolved measurements. By combining frequency-dependent anharmonic phonon group velocities and lifetimes, mode-wise thermal conductivities are predicted to reveal the contributions of heat carriers with different wavelengths and polarizations.

Mode-Wise Phonon Properties of Bismuth Telluride

2012 ◽  
Author(s):  
Yaguo Wang ◽  
Xianfan Xu
Keyword(s):  
Bismuth Telluride ◽  
Thermal Transport ◽  
Phonon Dispersion ◽  
Normal Mode Analysis ◽  
Relaxation Times ◽  
Mode Analysis ◽  
Phonon Modes ◽  
Time Resolved ◽  
Transport Control ◽  
Phonon Properties

Thermal transport properties and thermal transport control are important for many materials, for example, low thermal conductivity is desirable for thermoelectric materials. Knowledge of mode-wise phonon properties is crucial to identify dominant phonon modes for thermal transport and design effective phonon barriers for thermal transport control. In this paper, we adopt the normal mode analysis to investigate spectral phonon properties, and to calculate phonon dispersion relations and phonon relaxation times in bismuth telluride. Our results agree with previously reported data for long-wavelength longitudinal acoustic phonon and A1g optical phonon obtained from ultrafast time-resolved measurements. By combing the frequency dependent anharmonic phonon group velocities and lifetime, mode-wise thermal conductivities are predicted to reveal the contributions of heat carriers with different polarizations and wavelength.

Mode-Resolved Thermal Conductivity of Freestanding and Supported Bismuth Telluride Quintuple Layer

2016 ◽  
Author(s):  
Cheng Shao ◽  
Hua Bao
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Bismuth Telluride ◽  
Normal Mode Analysis ◽  
Relaxation Times ◽  
Phonon Transport ◽  
Mode Analysis ◽  
Underlying Mechanisms ◽  
Dynamics Simulations ◽  
Phonon Properties

The successful exfoliation of atomically-thin bismuth telluride quintuple layer (QL) attracts tremendous interest in investigating the electron and phonon transport properties in this quasi-two-dimensional material. While experimental results show that thermal conductivity is significantly reduced in Bi2Te3 QL compared to the bulk phase, the underlying mechanisms for the reduction is still unclear. Also in some measurements, the Bi2Te3 QL is usually supported on the substrate and the effect of the substrate on heat transfer in Bi2Te3 QL is unknown. In this work, we have performed molecular dynamics simulations and normal mode analysis to study the mode-wise phonon properties in freestanding and supported Bi2Te3 QL. We found that the existing of substrate will decrease the phonon relaxation times in Bi2Te3 QL in the full frequency range. Thermal conductivity accumulation function for both freestanding and supported Bi2Te3 QL are constructed and compared. We found that half of heat transfer in freestanding Bi2Te3 QL contributed from phonons with mean free paths larger than 16.5 nm, while in supported Bi2Te3 QL this value is reduced to 11 nm. In both cases phonons with MFPs in the range of 10–30 nm are the dominate heat carriers, which contribute to 55% and 53% of thermal conductivity in freestanding and supported cases.

Influence of Prestress Fields on the Phonon Thermal Conductivity of GaN Nanostructures

2014 ◽  
Vol 136 (10) ◽  
Author(s):  
Linli Zhu ◽  
Haihui Ruan
Keyword(s):  
Thermal Conductivity ◽  
Phonon Dispersion ◽  
Electronic Devices ◽  
Phonon Modes ◽  
Phonon Thermal Conductivity ◽  
Phonon Group Velocity ◽  
Strain Stress ◽  
Theoretical Results ◽  
Phonon Properties ◽  
Phonon Dispersion Relations

The phonon thermal conductivity of Gallium nitride (GaN) nanofilms and nanowires under prestress fields are investigated theoretically. In the framework of elasticity theory, the phonon dispersion relations of spatially confined GaN nanostructures are achieved for different phonon modes. The acoustoelastic effects stemmed from the preexisting stresses are taken into account in simulating the phonon properties and thermal conductivity. Our theoretical results show that the prestress fields can alter the phonon properties such as the phonon dispersion relation and phonon group velocity dramatically, leading to the change of thermal conductivity in GaN nanostructures. The phonon thermal conductivity is able to be enhanced or reduced through controlling the directions of prestress fields operated on the GaN nanofilms and nanowires. In addition, the temperature and size-dependence of thermal conductivity of GaN nanostructures will be sensitive to the direction and strength of those prestress fields. This work will be helpful in controlling the phonon thermal conductivity based on the strain/stress engineering in GaN nanostructures-based electronic devices and systems.

scholarly journals Reduction of Lattice Thermal Conductivity in PbTe Induced by Artificially Generated Pores

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Jae-Yeol Hwang ◽  
Eun Sung Kim ◽  
Syed Waqar Hasan ◽  
Soon-Mok Choi ◽  
Kyu Hyoung Lee ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Pore Structure ◽  
Transport Properties ◽  
Thermoelectric Materials ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Phonon Modes ◽  
Thermal Transport Properties

Highly dense pore structure was generated by simple sequential routes using NaCl and PVA as porogens in conventional PbTe thermoelectric materials, and the effect of pores on thermal transport properties was investigated. Compared with the pristine PbTe, the lattice thermal conductivity values of pore-generated PbTe polycrystalline bulks were significantly reduced due to the enhanced phonon scattering by mismatched phonon modes in the presence of pores (200 nm–2 μm) in the PbTe matrix. We obtained extremely low lattice thermal conductivity (~0.56 W m−1 K−1at 773 K) in pore-embedded PbTe bulk after sonication for the elimination of NaCl residue.

scholarly journals Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Yang ◽  
Austin J. Minnich
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Phonon Transport ◽  
Nanocrystalline Si

Abstract Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

Coupling Between Phonons and Fluid Particles in Water/Carbon Nanotube Systems

2009 ◽  
Author(s):  
A. J. H. McGaughey ◽  
J. A. Thomas ◽  
J. Turney ◽  
R. M. Iutzi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Relaxation Times ◽  
Mean Free Path ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Spectral Energy ◽  
Total Thermal Conductivity ◽  
Phonon Modes

We investigate thermal transport in water/carbon nanotube (CNT) composite systems using molecular dynamics simulations. Carbon-carbon interactions are modeled using the second-generation REBO potential, water-water interactions are modeled using the TIP4P potential, and carbon-water interactions are modeled using a Lennard-Jones potential. The thermal conductivities of empty and water-filled CNTs with diameters between 0.83 nm and 1.66 nm are predicted using molecular dynamics simulation and a direct application of the Fourier law. For empty CNTs, the thermal conductivity decreases with increasing CNT diameter. As the CNT length approaches 1 micron, a length-independent thermal conductivity is obtained, indicative of diffusive phonon transport. When the CNTs are filled with water, the thermal conductivity decreases compared to the empty CNTs and transitions to diffusive phonon transport at shorter lengths. To understand this behavior, we calculate the spectral energy density of the empty and water-filled CNTs and calculate the mode-specific group velocities, relaxation times, and thermal conductivity. For the empty 1.10 nm diameter CNT, we show that the acoustic phonon modes account for 65 percent of the total thermal conductivity. This behavior is attributed to their long mean-free paths. When the CNT is filled with water, interactions with the water molecules shorten the acoustic mode mean-free path and lower the overall CNT thermal conductivity.

Role of Edge Chirality and Isotope Doping in Thermal Transport and Thermal Rectification in Graphene Nanoribbons

2011 ◽  
Author(s):  
Yan Wang ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Thermal Transport ◽  
Graphene Nanoribbons ◽  
Mass Density ◽  
Transport Processes ◽  
Phonon Modes ◽  
Cross Sectional ◽  
Thermal Rectification ◽  
The Difference ◽  
Dynamics Simulations

Thermal transport processes in graphene nanoribbons (GNRs) within and beyond the linear response regime has been studied using classical molecular dynamics simulations. Zigzag-edged GNRs have higher thermal conductivities than armchair-edged ones, and the difference diminishes with increasing width. Analysis on the cross-sectional distribution of heat flux reveals that edge atoms cannot transport thermal energy as efficiently as interior ones. Edge localization of phonon modes reduces thermal transport through edge carbon atoms, especially on armchair edges, which results in a lower thermal conductivity. Isotope (13C) doping can reduce the thermal conductivity of GNRs by 30%–40% by an addition of only ∼20% isotope atoms. The significant reduction in thermal conductivity is partially attributed to phonon localization induced by isotope defects, which is confirmed by phonon mode participation ratio analysis. We also demonstrate that a GNR asymmetric in edge chirality or mass density can generate considerable thermal rectification, which is essential for developing GNR-based thermal management devices.

Numerical Calculation for Phonon Properties of a Nano-Porous Si

2009 ◽  
Author(s):  
Koji Miyazaki ◽  
Daisuke Nagai ◽  
Yohei Kido ◽  
Hiroshi Tsukamoto
Keyword(s):  
Thermal Conductivity ◽  
Fourier Transform ◽  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Mean Free Path ◽  
Atomic Scale ◽  
Phonon Modes ◽  
Velocity Correlation ◽  
Nano Structure ◽  
Time Space

We carried out molecular dynamics simulations (MD) of heat conduction in Si with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. The temperature is kept constant at 300K by velocity scaling. Periodic boundary conditions are applied in the x, y and z directions. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon group velocity is calculated from the slope of the dispersion curve. The velocity is reduced by nano-holes, even if those are random. Phonon mean free path can be evaluated from the width of dispersion curve, and the long waves are clearly scattered by nano-holes. Phonon density of states (DOS) is also calculated by the Fourier transform of a velocity correlation. The DOS of Si with periodic nano-holes are slightly smaller than that of a single crystal Si. In other words, the specific heat is reduced by periodic nano-holes due to the reduced phonon modes. We discuss the mechanism of the reduction of the thermal conductivity of nano-porous material on the atomic scale.

Size-Dependent Model for Thin Film Thermal Conductivity

2011 ◽  
Author(s):  
Alan J. H. McGaughey ◽  
Daniel P. Sellan ◽  
Eric S. Landry ◽  
Cristina H. Amon
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Classical Model ◽  
Relaxation Times ◽  
Silicon Thin Film ◽  
Size Dependent ◽  
Model Predictions ◽  
Dependent Model ◽  
Better Than ◽  
Phonon Properties

We present a closed-form classical model for the size dependence of thin film thermal conductivity. The model predictions are compared to Stillinger-Weber silicon thin film thermal conductivities (in-plane and cross-plane directions) calculated using phonon properties obtained from lattice dynamics calculations. By including the frequency dependence of the phonon-phonon relaxation times, the model is able to capture the approach to the bulk thermal conductivity better than models based on a single relaxation time.

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