Thermal Conductance of Nanoparticles: A Study of Phonon Transport in Functionalized Nanodiamond Suspensions

2020 ◽  
Author(s):  
Aaron Bain ◽  
Ethan Languri ◽  
Venkat Padmanabhan ◽  
Jim Davidson ◽  
David Kerns
Keyword(s):  
Thermal Conductivity ◽  
Density Functional ◽  
Transport Theory ◽  
Constitutive Relations ◽  
Thermal Conductance ◽  
Phonon Transport ◽  
Suspension Stability ◽  
Kapitza Resistance ◽  
Conductivity Enhancement ◽  
Underlying Mechanisms

Abstract Nanoparticle additives, with their anomalous thermal conductivity, have attracted attention in research and industry as a novel mode of enhancing the heat transfer mediums. Most studies conducted on nanoparticle suspensions in liquids, pastes, or composites at present have relied on constitutive relations using properties of the bulk substance and of the nanoparticle to explain the effective thermal conductivity. In order to utilize nanoparticles in real world engineering applications, chemical functionalization of the surface of the nanoparticle is frequently employed, either to suspend in liquid applications or to stabilize in arrays. In this study, we have sought to explain the underlying mechanisms of thermal conductivity enhancement taking into consideration the nanoscale effects, such as phonon transport in the nanoparticle coupled with vibrational modes of the surface functional molecules, in order to tailor the functional groups not only for suspension stability but also for minimizing Kapitza resistance at the surface of the nanoparticle. Density functional theory simulations in SIESTA and equilibrium transport theory analysis via GOLLUM2 were used in tandem to evaluate the thermal transport at the nanoparticle to surface ligand junction. By treating the nanoparticle surface and the polymer or acid coating as distinct homogeneous substrates, a model for thermal conductivity becomes more tractable.

A High Thermoelectric Performance ZT in p-Type LaSe2 Crystal

2021 ◽  
Vol 871 ◽  
pp. 203-207
Author(s):  
Jian Liu
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
High Power Factor ◽  
P Type

In this work, we use first principles DFT calculations, anharmonic phonon scatter theory and Boltzmann transport method, to predict a comprehensive study on the thermoelectric properties as electronic and phonon transport of layered LaSe2 crystal. The flat-and-dispersive type band structure of LaSe2 crystal offers a high power factor. In the other hand, low lattice thermal conductivity is revealed in LaSe2 semiconductor, combined with its high power factor, the LaSe2 crystal is considered a promising thermoelectric material. It is demonstrated that p-type LaSe2 could be optimized to exhibit outstanding thermoelectric performance with a maximum ZT value of 1.41 at 1100K. Explored by density functional theory calculations, the high ZT value is due to its high Seebeck coefficient S, high electrical conductivity, and low lattice thermal conductivity .

Phonon Conduction Normal to Polysilicon Films on Diamond

2013 ◽  
Author(s):  
Jungwan Cho ◽  
Pane C. Chao ◽  
Mehdi Asheghi ◽  
Kenneth E. Goodson
Keyword(s):  
Thermal Conductivity ◽  
Transport Theory ◽  
Phonon Scattering ◽  
Phonon Transport ◽  
Silicon Films ◽  
Silicon Thin Films ◽  
Transmission Electron ◽  
Crystal Films ◽  
Polysilicon Films ◽  
Polycrystalline Silicon Films

Silicon films of thickness near and below one micrometer play a central role in many advanced technologies for computation and energy conversion. Numerous data on the thermal conductivity of silicon thin films are available in the literature, but mainly for the in-plane thermal conductivity of polycrystalline and single-crystal films. Here we use picosecond time-domain thermoreflectance (TDTR), transmission electron microscopy, and phonon transport theory to investigate heat conduction normal to polycrystalline silicon films on diamond substrates. The data agree with predictions that account for the coupled effects of phonon scattering on film boundaries and defects concentrated near grain boundaries. Using the data and the model, we estimate the polysilicon-diamond interface resistance to be 6.5–8 m2 K GW−1.

Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

2021 ◽  
Author(s):  
Nan Lu ◽  
Jie Guan
Keyword(s):  
Thermal Conductivity ◽  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
Dimensionless Figure Of Merit ◽  
Structure Calculations

Abstract We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

Thermal Transport Property of Silicon Membranes With Asymmetric Porous Structure

2015 ◽  
Author(s):  
Harutoshi Hagino ◽  
Koji Miyazaki
Keyword(s):  
Thermal Conductivity ◽  
Free Path ◽  
Thermal Conduction ◽  
Transport Theory ◽  
Mean Free Path ◽  
Phonon Transport ◽  
Boundary Scattering ◽  
Rectification Effect ◽  
Thermal Rectification ◽  
Asymmetric Pores

The size effect on thermal conduction due to phonon boundary scattering in films was studied as controlling heat conduction. Thermal rectifier was proposed as a new heat control concept by a ballistic rectifier relies on asymmetric scattering of phonons in asymmetric linear structure. We focus on the thermal rectification effect in membrane with asymmetric pores. We discussed on the thermal rectification effect from the calculation and thermal conductivity measurement of asymmetric structured membrane. Thermal conduction was calculated by using radiation calculation of ANSYS Fluent based on Boltzmann transport theory which is development of equation of phonon radiative transfer from view point of phonon mean free path and boundary scattering condition. In-plane thermal conductivities of free standing membranes with microsized asymmetric pores were measured by periodic laser heating measurement. From the result of calculation, phonons were transition to ballistic transport in the membranes with asymmetric shaped pores and thermal rectification effect was obtained on the condition of specular scattering because of the asymmetric back-scattering of ballistic phonons from asymmetric structure. The thermal rectification effect was increased with decreasing thickness of membrane shorter and shorter than mean free path of phonon. From the result of measurements, we were able to confirm the reduction of thermal conductivity based on ballistic phonon transport theory, but the strong thermal rectification effect was not confirmed.

scholarly journals Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne

Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5604
Author(s):  
Yanyan Chen ◽  
Jie Sun ◽  
Wei Kang ◽  
Qian Wang
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Hole Concentration ◽  
Chemical Properties ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Carbon Based

The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthrough has very recently been made for graphyne—for example, imidazole-graphyne (ID-GY) was formed by assembling experimentally synthesized pentagonal imidazole molecules and acetylenic linkers. In this work, we study the thermal properties and thermoelectric performance of ID-GY by combining first principle calculations with the Boltzmann transport theory. The calculated lattice thermal conductivity of ID-GY is 10.76 W/mK at 300 K, which is only one tenth of that of γ-graphyne (106.24 W/mK). A detailed analysis of the harmonic and anharmonic properties, including the phonon group velocity, phonon lifetime, atomic displacement parameter, and bond energy curves, reveals that the low lattice thermal conductivity can be attributed to the low Young’s modulus, low Debye temperature, and high Grüneisen parameter. Furthermore, at room temperature, ID-GY can reach a high ZT value of 0.46 with a 5.8 × 1012 cm−2 hole concentration, which is much higher than the value for many other carbon-based materials. This work demonstrates that changing structural units from hexagonal to pentagonal can significantly reduce the lattice thermal conductivity and enhance the thermoelectric performance of carbon-based materials.

scholarly journals Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

2021 ◽  
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Transport Theory ◽  
Full Potential ◽  
Bismuth Atom ◽  
Important Place ◽  
Boltzmann Transport Theory

Since the last decade, the half-Heusler (HH) compounds have taken an important place in the field of the condensed matter physics research. The multiplicity of substitutions of transition elements at the crystallographic sites X, Y and (III-V) elements at the Z sites, gives to the HH alloys a multitudes of remarkable properties. In the present study, we examined the structural, electronic and thermoelectric properties of ZrCoBi0.75Z0.25 (Z = P, As, Sb) using density functional theory (DFT). The computations have been done parallel to the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectrically properties were predicted via the semi-classical Boltzmann transport theory, as performed in Boltztrap code. The obtained results for the band structure and densities of states confirm the semiconductor (SC) nature of the three compounds with an indirect band gap, which is around 1eV. The main thermoelectric parameters such as Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were estimated for temperatures ranging from zero to 1200K. The positive values of Seebeck coefficient (S) confirm that the ZrCoBi0.75Z0.25 (x = 0 and 0.25) are a p-type SC. At the ambient temperature, ZrCoBi0.75P0.25 exhibit the large S value of 289 µV/K, which constitutes an improvement of 22% than the undoped ZrCoBi, and show also a reduction of 54% in thermal conductivity (κ/τ). The undoped ZrCoBi has the lowest ZT value at all temperatures and by substituting bismuth atom by one of the sp elements (P, As, Sb), a simultaneous improvement in κ/τ and S have led to maximum figure of merit (ZT) values of about 0.84 obtained at 1200 K for the three-doped compounds.

scholarly journals The Effect of Suspension Stability on the Thermal Conductivity Enhancement of Water-based Au Nanofluids

2016 ◽  
Vol 21 (2) ◽  
pp. 111-115
Author(s):  
Tae Jong Choi ◽  
Hyun Jin Kim ◽  
Seung-Hyun Lee ◽  
Yong Jun Park ◽  
Seok Pil Jang
Keyword(s):  
Thermal Conductivity ◽  
Thermal Conductivity Enhancement ◽  
Suspension Stability ◽  
Conductivity Enhancement ◽  
Water Based

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.

Cross-Plane Phonon Conduction in Polycrystalline Silicon Films

2015 ◽  
Vol 137 (7) ◽  
Author(s):  
Jungwan Cho ◽  
Daniel Francis ◽  
Pane C. Chao ◽  
Mehdi Asheghi ◽  
Kenneth E. Goodson
Keyword(s):  
Thermal Conductivity ◽  
Polycrystalline Silicon ◽  
Transport Theory ◽  
Phonon Scattering ◽  
Transport Model ◽  
Phonon Transport ◽  
Silicon Films ◽  
Theoretical Predictions ◽  
Crystalline Films ◽  
Polycrystalline Silicon Films

Silicon films of submicrometer thickness play a central role in many advanced technologies for computation and energy conversion. Numerous thermal conductivity data for silicon films are available in the literature, but they are mainly for the lateral, or in-plane, direction for both polycrystalline and single crystalline films. Here, we use time-domain thermoreflectance (TDTR), transmission electron microscopy, and semiclassical phonon transport theory to investigate thermal conduction normal to polycrystalline silicon (polysilicon) films of thickness 79, 176, and 630 nm on a diamond substrate. The data agree with theoretical predictions accounting for the coupled effects of phonon scattering on film boundaries and defects related to grain boundaries. Using the data and the phonon transport model, we extract the normal, or cross-plane thermal conductivity of the polysilicon (11.3 ± 3.5, 14.2 ± 3.5, and 25.6 ± 5.8 W m−1 K−1 for the 79, 176, and 630 nm films, respectively), as well as the thermal boundary resistance between polysilicon and diamond (6.5–8 m2 K GW−1) at room temperature. The nonuniformity in the extracted thermal conductivities is due to spatially varying distributions of imperfections in the direction normal to the film associated with nucleation and coalescence of grains and their subsequent columnar growth.

scholarly journals Predicting Phonon Thermal Conductance at Atomic Junctions: Nonequilibrium Green’s Function Approach Compared to Semiclassical Methods

2008 ◽  
Author(s):  
Patrick E. Hopkins ◽  
Pamela M. Norris ◽  
Mikiyas S. Tsegaye ◽  
Avik W. Ghosh
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Transport Theory ◽  
Thermal Conductance ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Nonequilibrium Green's Function ◽  
Quantum Transport Theory ◽  
Nonequilibrium Green’S Function ◽  
Phonon Thermal Conductance

Phonon thermal conductance, λ, in nanostructures is a thermophysical property that is becoming increasingly difficult to accurately predict, especially as thermal management at interfaces of different materials is becoming a major engineering concern. The most widely used models for λ prediction are based on the Boltzmann Transport Equation (BTE), and the when junctions between two different materials enter the picture, the most common BTE-based models to predict the interfacial conductance are the Acoustic Mismatch Model (AMM) and Diffuse Mismatch Model (DMM). The models are developed with equilibrium assumptions. However, thermal transport is clearly nonequilibrium phenomenon. Recently, the Nonequilibrium Green’s Function (NEGF) formalism has been extended to phonon transport. The NEGF formalism is rooted in nonequilibrium quantum transport theory, making it ideal to study energy transfer applications, especially in nanosystems where the concept of thermal equilibrium breaks down due to the small dimensions of the transport regions. The purpose of this paper is to derive, from first principles, the NEGF formalism of thermal conductivity, and compare the assumptions of this formalism to the semi-classical Boltzmann models. The NEGF formalism is applied to a 1D atomic chain with varying masses and compared to similar predictions from BTE-based models.

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