Lattice dynamics and lattice thermal conductivity of CrSi 2 calculated from first principles and the phonon Boltzmann transport equation

2019 ◽  
Vol 126 (2) ◽  
pp. 025105 ◽  
Author(s):  
Hayato Nakasawa ◽  
Kei Hayashi ◽  
Tomohisa Takamatsu ◽  
Yuzuru Miyazaki
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
First Principles ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport

Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene

2019 ◽  
Vol 21 (28) ◽  
pp. 15647-15655 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Guangzhao Qin ◽  
Xiaojing Gong ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
First Principles ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Response ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Strain Modulation

In this study, strain modulation of the lattice thermal conductivity of monolayer and bilayer penta-graphene (PG) at room temperature was investigated using first-principles calculations combined with the phonon Boltzmann transport equation.

Effects of tensile strain and finite size on thermal conductivity in monolayer WSe2

2019 ◽  
Vol 21 (1) ◽  
pp. 468-477 ◽  
Author(s):  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Lin Li ◽  
Dawei Tang
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
First Principles ◽  
Tensile Strain ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Finite Size ◽  
Boltzmann Transport ◽  
Size Dependent

The strain- and size-dependent lattice thermal conductivity of monolayer WSe2 has been investigated using the first-principles based Boltzmann transport equation.

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Group Velocity ◽  
Phonon Lifetime ◽  
Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional triphosphides (InP3, GaP3, SbP3 and SnP3): a comprehensive first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 3330-3342 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Zheng Chang ◽  
Shipeng Bi ◽  
Xiaoliang Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Low Thermal Conductivity ◽  
Comprehensive Study

By performing first-principles calculations combined with the Boltzmann transport equation, we report a comprehensive study of the thermal and thermoelectric properties of monolayer triphosphides InP3, GaP3, SbP3 and SnP3.

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