Theoretical Thermal Conductivity of Periodic Two-Dimensional Nanocomposites

2003 ◽  
Vol 793 ◽  
Author(s):  
Ronggui Yang ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
High Efficiency ◽  
Transport Model ◽  
Cell Interaction ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Boltzmann Transport ◽  
Volumetric Fraction ◽  
Strong Function

ABSTRACTA phonon Boltzmann transport model is established to study the lattice thermal conductivity of nanocomposites with nanowires embedded in a host semiconductor material. Special attention has been paid to cell-cell interaction using periodic boundary conditions. The simulation shows that the temperature profiles in nanocomposites are very different from those in conventional composites, due to ballistic phonon transport at nanoscale. The thermal conductivity of periodic 2-D nanocomposites is a strong function of the size of the embedded wires and the volumetric fraction of the constituent materials. At constant volumetric fraction the smaller the wire diameter, the smaller is the thermal conductivity of periodic two-dimensional nanocomposites. For fixed silicon wire dimension, the lower the atomic percentage of germanium, the lower the thermal conductivity of the nanocomposites. The results of this study can be used to direct the development of high efficiency thermoelectric materials.

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 .

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.

Monte Carlo Simulation of the Thermal Conductivity and Phonon Transport in Nanocomposites

2005 ◽  
Author(s):  
Ming-Shan Jeng ◽  
Ronggui Yang ◽  
David Song ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Germanium ◽  
High Efficiency ◽  
Three Dimensional ◽  
Simulation Method ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Nanoparticle Composites

This paper presents a Monte Carlo simulation scheme to study the phonon transport and thermal conductivity of nanocomposites. Special attention has been paid to the implementation of periodic boundary condition in Monte Carlo simulation. The scheme is applied to study the thermal conductivity of silicon germanium (Si-Ge) nanocomposites, which are of great interest for high efficiency thermoelectric material development. The Monte Carlo simulation was first validated by successfully reproducing the results of (two dimensional) nanowire composites using the deterministic solution of the phonon Boltzmann transport equation and the experimental thermal conductivity of bulk germanium, and then the validated simulation method was used to study (three dimensional) nanoparticle composites, where Si nanoparticles are embedded in Ge host. The size effects of phonon transport in nanoparticle composites were studied and the results show that the thermal conductivity of nanoparticle composites can be lower than alloy value. It was found that randomly distributed nanopaticles in nanocomposites rendered the thermal conductivity values close to that of periodic aligned patterns.

Phonon Transport in SiGe-Based Nanocomposites and Nanowires for Thermoelectric Applications

2015 ◽  
Vol 1735 ◽  
Author(s):  
M. Upadhyaya ◽  
Z. Aksamija
Keyword(s):  
Thermal Conductivity ◽  
Silicon Germanium ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Voronoi Tessellation ◽  
Phonon Transport ◽  
Interface Properties ◽  
Boltzmann Transport ◽  
Rough Interfaces

ABSTRACTSilicon-germanium (SiGe) superlattices (SLs) have been proposed for application as efficient thermoelectrics because of their low thermal conductivity, below that of bulk SiGe alloys. However, the cost of growing SLs is prohibitive, so nanocomposites, made by a ball-milling and sintering, have been proposed as a cost-effective replacement with similar properties. Lattice thermal conductivity in SiGe SLs is reduced by scattering from the rough interfaces between layers. Therefore, it is expected that interface properties, such as roughness, orientation, and composition, will play a significant role in thermal transport in nanocomposites and offer many additional degrees of freedom to control the thermal conductivity in nanocomposites by tailoring grain size, shape, and crystal angle distributions. We previously demonstrated the sensitivity of the lattice thermal conductivity in SLs to the interface properties, based on solving the phonon Boltzmann transport equation under the relaxation time approximation. Here we adapt the model to a broad range of SiGe nanocomposites. We model nanocomposite structures using a Voronoi tessellation to mimic the grains and their distribution in the nanocomposite and show excellent agreement with experimentally observed structures, while for nanowires we use the Monte Carlo method to solve the phonon Boltzmann equation. In order to accurately treat phonon scattering from a series of atomically rough interfaces between the grains in the nanocomposite and at the boundaries of nanowires, we employ a momentum-dependent specularity parameter. Our results show thermal transport in SiGe nanocomposites and nanowires is reduced significantly below their bulk alloy counterparts.

scholarly journals Promising Thermoelectric Performance in Two-Dimensional Semiconducting Boron Monolayer

2021 ◽  
Vol 9 ◽  
Author(s):  
Yonglan Hu ◽  
Ding Li ◽  
Rongkun Liu ◽  
Shichang Li ◽  
Chunbao Feng ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Thermoelectric Performance ◽  
Two Dimensional ◽  
Boltzmann Transport ◽  
Hole Effective Mass ◽  
Boltzmann Transport Theory ◽  
Special Character ◽  
Type Power

A heavy element is a special character for high thermoelectric performance since it generally guarantees a low lattice thermal conductivity. Here, we unexpectedly found a promising thermoelectric performance in a two-dimensional semiconducting monolayer consisting of a light boron element. Using first-principles combined with the Boltzmann transport theory, we have shown that in contrast to graphene or black phosphorus, the boron monolayer has a low lattice thermal conductivity arising from its complex crystal of hexagonal vacancies. The conduction band with an intrinsic camelback shape leads to the high DOS and a high n-type Seebeck coefficient, while the highly degenerate valence band along with the small hole effective mass contributes to the high p-type power factor. As a result, we obtained the p-type thermoelectric figure of merit up to 0.96 at 300 K, indicating that the boron monolayer is a promising p-type thermoelectric material.

FREQUENCY DEPENDENT PHONON TRANSPORT IN TWO-DIMENSIONAL SILICON AND DIAMOND THIN FILMS

2012 ◽  
Vol 26 (17) ◽  
pp. 1250104 ◽  
Author(s):  
B. S. YILBAS ◽  
S. BIN MANSOOR
Keyword(s):  
Thin Films ◽  
Boltzmann Transport Equation ◽  
Diamond Films ◽  
Equilibrium Temperature ◽  
Phonon Transport ◽  
Two Dimensional ◽  
Boltzmann Transport ◽  
Frequency Dependent ◽  
Aluminum Films ◽  
The Difference

Phonon transport in two-dimensional silicon and aluminum films is investigated. The frequency dependent solution of Boltzmann transport equation is obtained numerically to account for the acoustic and optical phonon branches. The influence of film size on equivalent equilibrium temperature distribution in silicon and aluminum films is presented. It is found that increasing film width influences phonon transport in the film; in which case, the difference between the equivalent equilibrium temperature due to silicon and diamond films becomes smaller for wider films than that of the thinner films.

Anomalous in-plane lattice thermal conductivity in an atomically thin two-dimensional α-GeTe layer

2020 ◽  
Vol 22 (21) ◽  
pp. 12273-12280 ◽  
Author(s):  
Brahim Marfoua ◽  
Young Soo Lim ◽  
Jisang Hong
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
2D Materials ◽  
Two Dimensional ◽  
Plane Lattice

The bilayer α-GeTe displayed an exceptionally low lattice thermal conductivity never reported in the atomically thin 2D materials.

Statistical Phonon Transport Model of Thermal Transport in Silicon

2009 ◽  
Vol 1229 ◽  
Author(s):  
Thomas W Brown ◽  
Edward Hensel
Keyword(s):  
Thermal Transport ◽  
Lattice Dynamics ◽  
Transport Model ◽  
Silicon Nanowire ◽  
Boltzmann Transport Equation ◽  
Momentum Conservation ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Crystalline Materials ◽  
Statistical Framework

AbstractThermal transport in crystalline materials at various length scales can be modeled by the Boltzmann transport equation (BTE). A statistical phonon transport (SPT) model is presented that solves the BTE in a statistical framework that incorporates a unique state-based phonon transport methodology. Anisotropy of the first Brillouin zone (BZ) is captured by utilizing directionally-dependent dispersion curves obtained from lattice dynamics calculations. A rigorous implementation of phonon energy and pseudo-momentum conservation is implemented in the ballistic thermal transport regime for a homogeneous silicon nanowire with adiabatic specular boundary conditions.

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