First Principles Modeling of Phonon Heat Conduction in Nanoscale Crystalline Structures PDF Download

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Languages : en
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The inability to remove heat efficiently is currently one of the stumbling blocks toward further miniaturization and advancement of electronic, optoelectronic, and micro-electro-mechanical devices. In order to formulate better heat removal strategies and designs, it is first necessary to understand the fundamental mechanisms of heat transport in semiconductor thin films. Modeling techniques, based on first principles, can play the crucial role of filling gaps in our understanding by revealing information that experiments are incapable of. Heat conduction in crystalline semiconductor films occurs by lattice vibrations that result in the propagation of quanta of energy called phonons. If the mean free path of the traveling phonons is larger than the film thickness, thermodynamic equilibrium ceases to exist, and thus, the Fourier law of heat conduction is invalid. In this scenario, bulk thermal conductivity values, which are experimentally determined by inversion of the Fourier law itself, cannot be used for analysis. The Boltzmann Transport Equation (BTE) is a powerful tool to treat non-equilibrium heat transport in thin films. The BTE describes the evolution of the number density (or energy) distribution for phonons as a result of transport (or drift) and inter-phonon collisions. Drift causes the phonon energy distribution to deviate from equilibrium, while collisions tend to restore equilibrium. Prior to solution of the BTE, it is necessary to compute the lifetimes (or scattering rates) for phonons of all wave-vector and polarization. The lifetime of a phonon is the net result of its collisions with other phonons, which in turn is governed by the conservation of energy and momentum during the underlying collision processes. This research project contributed to the state-of-the-art in two ways: (1) by developing and demonstrating a calibration-free simple methodology to compute intrinsic phonon scattering (Normal and Umklapp processes) time scales with the inclusion of optical phonons, and (2) by developing a suite of numerical algorithms for solution of the BTE for phonons. The suite of numerical algorithms includes Monte Carlo techniques and deterministic techniques based on the Discrete Ordinates Method and the Ballistic-Diffusive approximation of the BTE. These methods were applied to calculation of thermal conductivity of silicon thin films, and to simulate heat conduction in multi-dimensional structures. In addition, thermal transport in silicon nanowires was investigated using two different first principles methods. One was to apply the Green-Kubo formulation to an equilibrium system. The other was to use Non-Equilibrium Molecular Dynamics (NEMD). Results of MD simulations showed that the nanowire cross-sectional shape and size significantly affects the thermal conductivity, as has been found experimentally. In summary, the project clarified the role of various phonon modes - in particular, optical phonon - in non-equilibrium transport in silicon. It laid the foundation for the solution of the BTE in complex three-dimensional structures using deterministic techniques, paving the way for the development of robust numerical tools that could be coupled to existing device simulation tools to enable coupled electro-thermal modeling of practical electronic/optoelectronic devices. Finally, it shed light on why the thermal conductivity of silicon nanowires is so sensitive to its cross-sectional shape.

Author: Timothy S Fisher
Publisher: World Scientific Publishing Company
ISBN: 9814449806
Category : Science
Languages : en
Pages : 198

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These lecture notes provide a detailed treatment of the thermal energy storage and transport by conduction in natural and fabricated structures. Thermal energy in two carriers, i.e. phonons and electrons — are explored from first principles. For solid-state transport, a common Landauer framework is used for heat flow. Issues including the quantum of thermal conductance, ballistic interface resistance, and carrier scattering are elucidated. Bulk material properties, such as thermal and electrical conductivity, are derived from particle transport theories, and the effects of spatial confinement on these properties are established.

Author: Timothy S. Fisher
Publisher: World Scientific Publishing Company
ISBN:
Category : Energy storage
Languages : en
Pages : 204

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Book Description
These lecture notes provide a detailed treatment of the thermal energy storage and transport by conduction in natural and fabricated structures. Thermal energy in two carriers, i.e. phonons and electrons -- are explored from first principles. For solid-state transport, a common Landauer framework is used for heat flow. Issues including the quantum of thermal conductance, ballistic interface resistance, and carrier scattering are elucidated. Bulk material properties, such as thermal and electrical conductivity, are derived from particle transport theories, and the effects of spatial confinement on these properties are established.

Author: Lingping Zeng
Publisher:
ISBN:
Category :
Languages : en
Pages : 119

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Heat conduction in semiconductors and dielectrics involves cumulative contributions from phonons with different frequencies and mean free paths (MFPs). Knowing the phonon MFP distribution allows us to gain insight into the fundamental microscopic transport physics and has important implications for many energy applications. The key metric that quantifies the relative contributions of different phonon MFPs to thermal conductivity is termed thermal conductivity accumulation function. In this thesis, we advance a thermal conductivity spectroscopy technique based upon experimental observation of non-diffusive thermal transport using wire grid linear polarizer in conjunction with time-domain thermoreflectance (TDTR) pump-and-probe measurement setup. Consistent algorithm based on solution from the phonon Boltzmann transport equation (BTE) is also developed to approximately extract the thermal conductivity accumulation functions in materials studied. The heat flux suppression function appropriate for the experimental sample geometry relates the measured apparent thermal conductivities to the material's phonon MFP distributions. We develop a multi-dimensional thermal transport model based on the gray phonon BTE to find the suppression function relevant to our spectroscopy experiment. The simulation results reveal that the suppression function depends upon both the heater size and the heater array period. We also find that the suppression function depends significantly on the location of the temperature measurement. Residual suppression effect is observed for finite filling fractions (ratio of heater size to heater array period) due to the transport coupling in the underlying substrate induced by the neighboring heaters. Prior phonon MFP spectroscopy techniques suffer from one or several of the following limitations: (1) diffraction limited to micrometer lengthscales by focusing optics, (2) applying only to transparent materials, or (3) involving complex micro-fabrications. We explore an alternate approach here using wire grid linear polarizer in combination with TDTR measurement. The wire grid polarizer is designed with sub-wavelength gaps between neighboring heaters to prevent direct photo-excitation in the substrate while simultaneously functioning as heaters and thermometers during the measurement. The spectroscopy technique is demonstrated in crystalline silicon by studying length-dependent thermal transport across a range of lengthscales and temperatures. We utilize the calculated heat flux suppression functions and the measured size-dependent effective thermal conductivities to reconstruct the phonon MFPs in silicon and achieve reasonably good agreement with calculation results from first principle density function theory. Knowledge of phonon MFP distributions in thermoelectric materials will help design nanostructures to further reduce lattice thermal conductivity to achieve better thermoelectric performance in the next-generation thermoelectric devices. We apply the developed wire grid polarizer spectroscopy technique to study phonon MFP distributions in two thermoelectric materials: Nb0.95 Ti0.05FeSb and boron-doped nanocrystalline Si80Ge20B. We find that the dominant phonon MFPs that contribute to thermal conductivity in those two materials are in the a few tens to a few hundreds of nanometers. The measurement results also shed light on why nanostructuring is an effective approach to scattering phonons and improve the thermoelectric behavior.

Author: Gyaneshwar P. Srivastava
Publisher: Routledge
ISBN: 1351409557
Category : Science
Languages : en
Pages : 438

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Book Description
There have been few books devoted to the study of phonons, a major area of condensed matter physics. The Physics of Phonons is a comprehensive theoretical discussion of the most important topics, including some topics not previously presented in book form. Although primarily theoretical in approach, the author refers to experimental results wherever possible, ensuring an ideal book for both experimental and theoretical researchers. The author begins with an introduction to crystal symmetry and continues with a discussion of lattice dynamics in the harmonic approximation, including the traditional phenomenological approach and the more recent ab initio approach, detailed for the first time in this book. A discussion of anharmonicity is followed by the theory of lattice thermal conductivity, presented at a level far beyond that available in any other book. The chapter on phonon interactions is likewise more comprehensive than any similar discussion elsewhere. The sections on phonons in superlattices, impure and mixed crystals, quasicrystals, phonon spectroscopy, Kapitza resistance, and quantum evaporation also contain material appearing in book form for the first time. The book is complemented by numerous diagrams that aid understanding and is comprehensively referenced for further study. With its unprecedented wide coverage of the field, The Physics of Phonons will be indispensable to all postgraduates, advanced undergraduates, and researchers working on condensed matter physics.

Author: Igor Gaynitdinovich Kuleyev
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311067050X
Category : Science
Languages : en
Pages : 221

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The monograph is devoted to the investigation of physical processes that govern the phonon transport in bulk and nanoscale single-crystal samples of cubic symmetry. Special emphasis is given to the study of phonon focusing in cubic crystals and its influence on the boundary scattering and lattice thermal conductivity of bulk materials and nanostructures.

Author: Jiawei Zhou
Publisher:
ISBN:
Category :
Languages : en
Pages : 142

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Energy transport provides the fundamental basis for operation of devices from transistors to solar cells. Despite past theories that successfully illustrate the principles behind the energy transport based on solid state physics, the microscopic details of the energy transport are not always clear due to the lack of tool to quantify the contribution from different degrees of freedom. Recent progress in first principles computations and development in optical characterization has offered us new ways to understand the energy transport at the nanoscale in a quantitative way. In this thesis, by leveraging these techniques, we aim to providing a detailed understanding of thermal and thermoelectric energy transport in crystalline and disordered materials, especially about how the energy transport depends on atomistic level details such as chemical bondings. Specifically, we will discuss three examples. 1) Electron transport in semiconductors: how electrons propagate as they interact with lattice and impurities. 2) Interaction between charge and heat: how the free carriers have an impact on the heat dissipation in semiconductors 3) Heat conduction in polymers: how the heat transfer in an amorphous system depends on its molecular structures. In the case of electron transport, we developed and applied first principles simulation to show that a large electron mobility can benefit from symmetry-protected non-bonding orbitals. Such orbitals result in weak electron-lattice coupling that explains the unusually large power factors in half-Heusler materials - a good thermoelectric material system. By devising an optical experiment to probe the ultrafast thermal decay, we quantified the effect of electron-phonon interaction on the thermal transport. Our results show that the thermal conductivity can be significantly affected by the free carriers. Lastly, we built a theoretical model to understand the heat conduction in amorphous polymers, and used this knowledge to design materials that are heat-conducting yet soft. These understandings will potentially facilitate discovery of new material systems with beneficial charge and heat transport characteristic.

Author: Yatish T. Shah
Publisher: CRC Press
ISBN: 1315305941
Category : Technology & Engineering
Languages : en
Pages : 854

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The book details sources of thermal energy, methods of capture, and applications. It describes the basics of thermal energy, including measuring thermal energy, laws of thermodynamics that govern its use and transformation, modes of thermal energy, conventional processes, devices and materials, and the methods by which it is transferred. It covers 8 sources of thermal energy: combustion, fusion (solar) fission (nuclear), geothermal, microwave, plasma, waste heat, and thermal energy storage. In each case, the methods of production and capture and its uses are described in detail. It also discusses novel processes and devices used to improve transfer and transformation processes.

Author: Michael P. Medlar
Publisher:
ISBN:
Category : Heat
Languages : en
Pages : 109

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"Managing thermal energy generation and transfer within the nanoscale devices (transistors) of modern microelectronics is important as it limits speed, carrier mobility, and affects reliability. Application of Fourier’s Law of Heat Conduction to the small length and times scales associated with transistor geometries and switching frequencies doesn’t give accurate results due to the breakdown of the continuum assumption and the assumption of local thermodynamic equilibrium. Heat conduction at these length and time scales occurs via phonon transport, including both classical and quantum effects. Traditional methods for phonon transport modeling are lacking in the combination of computational efficiency, physical accuracy, and flexibility. The Statistical Phonon Transport Model (SPTM) is an engineering design tool for predicting non-equilibrium phonon transport. The goal of this work has been to enhance the models and computational algorithms of the SPTM to elevate it to have a high combination of accuracy and flexibility. Four physical models of the SPTM were enhanced. The lattice dynamics calculation of phonon dispersion relations was extended to use first and second nearest neighbor interactions, based on published interatomic force constants computed with first principles Density Functional Theory (DFT). The computation of three phonon scattering partners (that explicitly conserve energy and momentum) with the inclusion of the three optical phonon branches was applied using scattering rates computed from Fermi’s Golden Rule. The prediction of phonon drift was extended to three dimensions within the framework of the previously established methods of the SPTM. Joule heating as a result of electron-phonon scattering in nanoscale electronic devices was represented using a modal specific phonon source that can be varied in space and time. Results indicate the use of first and second nearest neighbor lattice dynamics better predicted dispersion when compared to experimental results and resulted in a higher fidelity representation of phonon group velocities and three phonon scattering partners in an anisotropic manner. Three phonon scattering improvements resulted in enhanced fidelity in the prediction of phonon modal decay rates across the wavevector space and thus better representation of non-equilibrium behavior. Comparisons to the range of phonon transport modeling approaches from literature verify that the SPTM has higher phonon fidelity than Boltzmann Transport Equation and Monte Carlo and higher length scale and time scale fidelity than Direct Atomic Simulation. Additional application of the SPTM to both a 1-d silicon nanowire transistor and a 3-d FinFET array transistor in a transient manner illustrate the design capabilities. Thus, the SPTM has been elevated to fill the gap between lower phonon fidelity Monte Carol (MC) models and high fidelity, inflexible direct quantum simulations (or Direct Atomic Simulations (DAS)) within the field of phonon transport modeling for nanoscale electronic devices. The SPTM has produced high fidelity device level non-equilibrium phonon information in a 3-d, transient manner where Joule heating occurs. This information is required due to the fact that effective lattice temperatures are not adequate to describe the local thermal conditions. Knowledge of local phonon distributions, which can’t be determined from application of Fourier’s law, is important because of effects on electron mobility, device speed, leakage, and reliability."--Abstract.

Author: Maria Nickolayevna Luckyanova
Publisher:
ISBN:
Category :
Languages : en
Pages : 130

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Book Description
As the scale of electronic, photonic, and energy harvesting devices has shrunk, the importance of understanding nanoscale thermal transport has grown. In this thesis, we investigate thermal transport through superlattices (SLs), periodic layers of thin films, to better understand thermal conduction at these small scales. The classical picture of nanoscale thermal transport invokes a picture of diffusive scattering of phonons, or lattice vibrations, at the interfaces and boundaries in structures. This picture has been used to explain experimental thermal transport results for a wide variety of nanostructures. Despite the omnipresence of this particle-transport picture of phonon heat conduction, the community has continuously sought an experimental demonstration of the wave regime of thermal transport in nanostructures. In this thesis, we report the first experimental observations of the regimes of coherent phonon transport and phonon localization in thermal conduction through nanostructures. First, in order to better understand thermal transport through SLs, we present measurements of anisotropic thermal conductivity in the same GaAs/AlAs SLs using two different optical techniques, time-domain thermoreflectance (TDTR) for cross-plane measurements, and transient thermal grating (TTG) for in-plane measurements. The results of this study lend insight into the role of interface scattering, previously understood to be the dominant scattering mechanism in these structures, in SLs. The experimentally measured thermal conductivities are compared to results from first principles simulations, and the agreement between the two helps to validate atomistic simulation techniques of transport through SLs. The role of coherent phonon transport is explored by using the TDTR technique to measure the thermal conductivities of SLs with the same period thicknesses but varying numbers of periods. This experimental approach is a departure from traditional studies of SLs where period thicknesses are varied while the SL is grown to be thermally thick. This shift in the experimental paradigm allows us to explore previously elusive phenomena in nanoscale thermal transport. Combined with first principles and Green's functions simulations, the results of these experiments are the first experimental observation of coherent phonon transport through SLs. Finally, experiments on GaAs/AlAs SLs with varying concentrations of ErAs nanodots at the interfaces show the ability to destroy this phonon coherence. The thermal conductivities of such SLs with constant period thicknesses and varying numbers of periods show an overall reduction in thermal conductivity with increasing ErAs concentration. In addition, at low temperatures samples with ErAs at the interfaces show a maximum in thermal conductivity with shorter sample length and then a drop-off for longer samples. These results are signatures of phonon localization, a previously unobserved thermal transport phenomenon.