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.

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

2015 ◽  
Vol 17 (35) ◽  
pp. 22872-22881 ◽  
Author(s):  
Xiaojian Tan ◽  
Hezhu Shao ◽  
Tianqi Hu ◽  
Guoqiang Liu ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Equation Method ◽  
Thermoelectric Performance ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of two-dimensional graphyne sheets are investigated by using first-principles calculations and the Boltzmann transport equation method.

scholarly journals Significant enhancement of the thermoelectric properties of CaP3 through reducing the dimensionality

2020 ◽  
Vol 1 (9) ◽  
pp. 3322-3332
Author(s):  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Yi-Yuan Wu ◽  
Ping Zhang ◽  
Guofeng Xie ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Three Dimensional ◽  
Significant Enhancement ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport

Through first-principles calculations and using the Boltzmann transport equation, we explore the thermoelectric (TE) properties of CaP3 from the three-dimensional (3D) bulk form to a two-dimensional (2D) monolayer and find that the TE properties are greatly enhanced by reducing the dimensionality.

scholarly journals High thermoelectric performance of the distorted bismuth(110) layer

2016 ◽  
Vol 18 (26) ◽  
pp. 17373-17379 ◽  
Author(s):  
L. Cheng ◽  
H. J. Liu ◽  
J. Zhang ◽  
J. Wei ◽  
J. H. Liang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.

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.

Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

2021 ◽  
Author(s):  
Qianglin Wei ◽  
Xueliang Zhu ◽  
Peng-Fei Liu ◽  
Yiyuan Wu ◽  
Jiangjiang Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical 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.

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