Ultrahigh and anisotropic thermal transport in the hybridized monolayer (BC2N) of boron nitride and graphene: a first-principles study

2019 ◽  
Vol 21 (31) ◽  
pp. 17306-17313 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
Boron Nitride ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Electronic Devices ◽  
Heat Removal ◽  
Band Gaps ◽  
Semiconducting Materials ◽  
Significant Challenge

Heat removal has become a significant challenge in the miniaturization of electronic devices, especially in power electronics, so semiconducting materials with suitable band gaps and high lattice thermal conductivity are highly desired.

scholarly journals First-Principles Study on Lattice Dynamics and Thermal Conductivity of Thermoelectric Intermetallics Fe3Al2Si3

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 388
Author(s):  
Naoki Sato ◽  
Yoshiki Takagiwa
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Microscopic Mechanism ◽  
Practical Applications ◽  
Scattering Rate ◽  
Fine Microstructure ◽  
Thermal Displacements

Thermoelectric materials have been expected as a critical underlying technology for developing an autonomous power generation system driven at near room temperature. For this sake, Fe3Al2Si3 intermetallic compound is a promising candidate, though its high lattice thermal conductivity is a bottleneck toward practical applications. Herein, we have performed the first-principles calculations to clarify the microscopic mechanism of thermal transport and establish effective ways to reduce the lattice thermal conductivity of Fe3Al2Si3. Our calculations show that the lowest-lying optical mode has a significant contribution from Al atom vibration. It should correspond to large thermal displacements Al atoms. However, these behaviors do not directly cause an increase of the 3-phonon scattering rate. The calculated lattice thermal conductivity shows a typical temperature dependence and moderate magnitude. From the calculated thermal conductivity spectrum and cumulative thermal conductivity, we can see that there is much room to reduce the lattice thermal conductivity. We can expect that heavy-element doping on Al site and controlling fine microstructure are effective strategies to decrease the lattice thermal conductivity. This work suggests useful information to manipulate the thermal transport of Fe3Al2Si3, which will make this material closer to practical use.

First-principles calculations of thermal transport properties in MoS2/MoSe2 bilayer heterostructure

2019 ◽  
Vol 21 (20) ◽  
pp. 10442-10448 ◽  
Author(s):  
Jiang-Jiang Ma ◽  
Jing-Jing Zheng ◽  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Wei-Dong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
First Principles Calculations ◽  
Thermal Transport Properties

The van der Waals interaction in a MoS2/MoSe2 bilayer heterostructure has a significant effect on its lattice thermal conductivity.

A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations

2020 ◽  
Vol 847 ◽  
pp. 120-126
Author(s):  
Aung Phone Maung ◽  
Chung Hao Hsu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Recent Progress ◽  
Lattice Thermal Conductivity ◽  
Force Constants ◽  
Large Set ◽  
Crystalline Materials ◽  
Wide Range ◽  
Anharmonic Force

The systematic theoretical approaches and atomistic simulation programs to predict thermal properties of crystalline nanostructured materials within first-principles framework are studied here. Recent progress in computational power has enabled an accurate and reliable way to investigate nanoscale thermal transport in crystalline materials using first-principles based calculations. Extracting a large set of anharmonic force constants with low computational effort remains a big challenge in lattice dynamics and condensed-matter physics. This paper focuses on recent progress in first-principles phonon calculations for semiconductor materials and summarizes advantages and limitations of each approach and simulation programs by comparing accuracy of numerical solutions, computational load and calculating feasibility to a wide range of crystalline materials. This work also reviews and presents the coupling model of first-principles molecular dynamic (FPMD) approach that can extract anharmonic force constants directly and solution of linearized Boltzmann transport equation to predict phonon-mediated lattice thermal conductivity of crystalline materials.

Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculations

2017 ◽  
Vol 19 (4) ◽  
pp. 2843-2849 ◽  
Author(s):  
Gang Liu ◽  
Haifeng Wang ◽  
Yan Gao ◽  
Jian Zhou ◽  
Hui Wang
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Low Frequency ◽  
First Principles Calculations ◽  
Very Low Frequency

The thermal transport of borophane is decided by phonons with very low frequency.

scholarly journals Ultra-high lattice thermal conductivity and the effect of pressure in superhard hexagonal BC2N

2020 ◽  
Vol 8 (44) ◽  
pp. 15705-15716
Author(s):  
Safoura Nayeb Sadeghi ◽  
S. Mehdi Vaez Allaei ◽  
Mona Zebarjadi ◽  
Keivan Esfarjani
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
First Principles ◽  
Heat Sink ◽  
Lattice Thermal Conductivity ◽  
Electronic Devices ◽  
Thermomechanical Properties ◽  
High Thermal Conductivity ◽  
Effect Of Pressure

Using first-principles methods to calculate thermomechanical properties of BC2N, we investigate the effect of pressure on its high thermal conductivity and show that its thermal expansion matches that of Si, making it a good candidate as a heat sink for electronic devices.

First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi2O2Se

2019 ◽  
Vol 21 (21) ◽  
pp. 10931-10938 ◽  
Author(s):  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Guofeng Xie ◽  
Bao-Tian Wang
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Three Dimensional ◽  
First Principles Study ◽  
Thermal Transport Properties

The intralayer opposite phonon vibrations in the monolayer Bi2O2Se greatly suppress the thermal transport and lead to lower lattice thermal conductivity than its bilayer and bulk forms.

scholarly journals First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15486-15496
Author(s):  
Enamul Haque
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

Metal phosphide CuP2 as a promising thermoelectric material: an insight from first-principles study

2021 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Hyok Ri ◽  
Chol-Jin Pak ◽  
Chol-Hyok Kim ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Material ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Metal Phosphide ◽  
First Principles Study ◽  
Metal Phosphides ◽  
Large Lattice

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

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