scholarly journals The Thermoelectric Properties of Monolayer MAs2 (M = Ni, Pd and Pt) from First-Principles Calculations

Nanomaterials ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 2043
Author(s):  
Qiang-Lin Wei ◽  
Heng-Yu Yang ◽  
Yi-Yuan Wu ◽  
Yi-Bao Liu ◽  
Yu-Hong Li
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
First Principles ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Large Power ◽  
Relaxation Time Approximation ◽  
Boltzmann Transport Theory ◽  
Electricity Transport

The thermoelectric property of the monolayer MAs2 (M = Ni, Pd and Pt) is predicted based on first principles calculations, while combining with the Boltzmann transport theory to confirm the influence of phonon and electricity transport property on the thermoelectric performance. More specifically, on the basis of stable geometry structure, the lower lattice thermal conductivity of the monolayer NiAs2, PdAs2 and PtAs2 is obtained corresponding to 5.9, 2.9 and 3.6 W/mK. Furthermore, the results indicate that the monolayer MAs2 have moderate direct bang-gap, in which the monolayer PdAs2 can reach 0.8 eV. The Seebeck coefficient, power factor and thermoelectric figure of merit (ZT) were calculated at 300, 500 and 700 K by performing the Boltzmann transport equation and the relaxation time approximation. Among them, we can affirm that the monolayer PdAs2 possesses the maximum ZT of about 2.1, which is derived from a very large power factor of 3.9 × 1011 W/K2ms and lower thermal conductivity of 1.4 W/mK at 700 K. The monolayer MAs2 can be a promising candidate for application at thermoelectric materials.

scholarly journals Effects of low dimensionality on electronic structure and thermoelectric properties of bismuth

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40670-40680 ◽  
Author(s):  
C. Y. Wu ◽  
L. Sun ◽  
J. C. Han ◽  
H. R. Gong
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Low Dimensionality

First-principles calculations and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, and the transport properties of the β-bismuth monolayer and bulk Bi.

Ultralow lattice thermal conductivity at room temperature in 2D KCuSe from first-principles calculations

2021 ◽  
Author(s):  
Zhiyuan Xu ◽  
Cong Wang ◽  
Xuming Wu ◽  
Lei Hu ◽  
Yuqi Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Figure ◽  
Boltzmann Transport Theory

Ultralow lattice thermal conductivity is crucial to achieve a high thermoelectric figure of merit for thermoelectric applications. In this work, using the first-principles and phonon Boltzmann transport theory, we investigate...

scholarly journals Realizing and Adjusting the Thermoelectric Application of MoO3 Monolayer via Oxygen Vacancies

2019 ◽  
Author(s):  
Wenwen Zheng ◽  
Wei Cao ◽  
Ziyu Wang ◽  
Huixiong Deng ◽  
Jing Shi ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Transport Theory ◽  
Electronic Conductivity ◽  
Boltzmann Transport ◽  
Anisotropic Behavior ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Application

We have investigated the thermoelectric properties of MoO3 monolayer and its defective structures with oxygen vacancies by using first-principles method combined with Boltzmann transport theory. Our results show that the thermoelectric properties of MoO3 monolayer exhibit an anisotropic behavior which is caused by the similar anisotropic phenomenon of electronic conductivity and thermal conductivity. Moreover, the creation of oxygen vacancies proves to be an effective way to enhance the ZT values of MoO3 monolayer which is caused by the sharp peak near the Fermi level in density of states. The increased ZT value can reach 0.84 along x-axis at 300K.

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

scholarly journals Improvement of the thermoelectric properties of a MoO3 monolayer through oxygen vacancies

2019 ◽  
Vol 10 ◽  
pp. 2031-2038
Author(s):  
Wenwen Zheng ◽  
Wei Cao ◽  
Ziyu Wang ◽  
Huixiong Deng ◽  
Jing Shi ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
First Principles ◽  
Figure Of Merit ◽  
Oxygen Vacancies ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Anisotropic Behavior ◽  
Boltzmann Transport Theory

We have investigated the thermoelectric properties of a pristine MoO3 monolayer and its defective structures with different oxygen vacancies using first-principles methods combined with Boltzmann transport theory. Our results show that the thermoelectric properties of the MoO3 monolayer exhibit an evident anisotropic behavior which is caused by the similar anisotropy of the electrical and thermal conductivity. The thermoelectric materials figure of merit (ZT) value along the x- and the y-axis is 0.72 and 0.08 at 300 K, respectively. Moreover, the creation of oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO3 monolayer. The increased ZT values can reach 0.84 (x-axis) and 0.12 (y-axis) at 300 K.

Oxide Thermoelectrics

2007 ◽  
Vol 1044 ◽  
Author(s):  
David Joseph Singh
Keyword(s):  
First Principles ◽  
Transport Theory ◽  
Point Of View ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Oxide Thermoelectrics ◽  
Seebeck Coefficients ◽  
Boltzmann Transport Theory ◽  
Strong Hybridization ◽  
Narrow Bands

AbstractThermoelectricity in oxides, especially NaxCoO2 and related materials, is discussed from the point of view of first principles calculations and Boltzmann transport theory. The electronic structure of this material is exceptional in that it has a combination of very narrow bands and strong hybridization between metal d states and ligand p states. As shown within the framework of conventional Boltzmann transport theory, this leads to high Seebeck coefficients even at metallic carrier densities. This suggests a strategy of searching for other narrow band oxides that can be doped metallic with mobile carriers. Some possible avenues for finding such materials are suggested.

A supercell approach to the doping effect on the thermoelectric properties of SnSe

2015 ◽  
Vol 17 (44) ◽  
pp. 29647-29654 ◽  
Author(s):  
Yasumitsu Suzuki ◽  
Hisao Nakamura
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Tin Selenide ◽  
Boltzmann Transport Theory

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory.

Thermoelectric properties of organic charge transfer salts from first-principle investigations: Role of molecular packing and triiodide anions

2022 ◽  
Author(s):  
Yishan Wang ◽  
Meng Zhao ◽  
Hu Zhao ◽  
Shuzhou Li ◽  
Jia Zhu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Transport Theory ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Charge Transfer Salts ◽  
Deformation Potential Theory

The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

2017 ◽  
Vol 31 (29) ◽  
pp. 1750265 ◽  
Author(s):  
Guangtao Wang ◽  
Dongyang Wang ◽  
Xianbiao Shi ◽  
Yufeng Peng
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

scholarly journals Bilayer MSe2 (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12394-12403 ◽  
Author(s):  
Peng Yan ◽  
Guo-ying Gao ◽  
Guang-qian Ding ◽  
Dan Qin
Keyword(s):  
Thin Films ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Transport ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Transport Properties

Motivated by experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we investigate the thermoelectric transport properties of MSe2 (M = Zr, Hf) bilayers by using first-principles calculations and Boltzmann transport theory.

Sign in / Sign up

Export Citation Format

Share Document