Ultra-low thermal conductivity and high thermoelectric performance of monolayer BiP3: A first-principles study

2021 ◽  
Author(s):  
Yiyuan Wu ◽  
qianglin Wei ◽  
jijun Zou ◽  
Hengyu Yang
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Transport Equation ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Electron Thermal Conductivity ◽  
Different Temperatures

The thermoelectric properties of monolayer triphosphide BiP3 were studied by first principles calculation and Boltzmann transport equation. Firstly, the Seebeck coefficient, electrical conductivity and electron thermal conductivity at different temperatures...

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.

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.

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 Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 704 ◽  
Author(s):  
Fernan Saiz ◽  
Jesus Carrete ◽  
Riccardo Rurali
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Transport Equation ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Iterative Solution ◽  
Boltzmann Transport ◽  
Fundamental Symmetries ◽  
Phonon Branch ◽  
Anisotropic Thermal Conductivity

We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS 3 ) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone.

Study of an Iterative Solution for Boltzmann Transport Equation and Calculation of Thermal Conductivity

2018 ◽  
Vol 777 ◽  
pp. 421-425 ◽  
Author(s):  
Chhengrot Sion ◽  
Chung Hao Hsu
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Numerical Calculation ◽  
Iterative Method ◽  
Transport Equation ◽  
Linear Systems ◽  
Heat Transport ◽  
Boltzmann Transport Equation ◽  
Iterative Solution ◽  
Boltzmann Transport

Many methods have been developed to predict the thermal conductivity of the material. Heat transport is complex and it contains many unknown variables, which makes the thermal conductivity hard to define. The iterative solution of Boltzmann transport equation (BTE) can make the numerical calculation and the nanoscale study of heat transfer possible. Here, we review how to apply the iterative method to solve BTE and many linear systems. This method can compute a sequence of progressively accurate iteration to approximate the solution of BTE.

scholarly journals Effect of band structure adjustment based of Cu site on the thermoelectric properties of BiCuSeO

2021 ◽  
Author(s):  
Bo Feng
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Effective Mass ◽  
Valence Band ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
First Principles Calculation ◽  
Temperature Range ◽  
Ti Doping

Abstract The effect of Ti doped at Cu site on the thermoelectric properties of BiCuSeO was studied by experimental method and first principles calculation. The results show that Ti doping can cause the lattice contraction and decrease the lattice constant. Ti doping can increase the band gap and lengthen the Cu/Ti-Se bond, resulting in the decrease of carrier concentration. Ti doping can reduce the effective mass and the Bi-Se bond length, correspondingly improve the carrier mobility. Ti doping can decrease the density of states of Cu-3d and Se-4p orbitals at the top of valence band, but Ti-4p orbitals can obviously increase the density of states at the top of valence band and finally increase the electrical conductivity in the whole temperature range. With the decrease of effective mass, Ti doping would reduce the Seebeck coefficient, but the gain effect caused by the increase of electrical conductivity is more than the benefit reduction effect caused by the decrease of Seebeck coefficient, and the power factor shows an upward trend. Ti doping can reduce Young's modulus, lead to the increase of defect scattering and strain field, correspondingly reduce the lattice thermal conductivity and total thermal conductivity. It is greatly increased for the ZT values in the middle and high temperature range, with the highest value of 1.04 at 873 K.

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