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 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.

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.

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.

Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

2021 ◽  
Author(s):  
Nan Lu ◽  
Jie Guan
Keyword(s):  
Thermal Conductivity ◽  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
Dimensionless Figure Of Merit ◽  
Structure Calculations

Abstract We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

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 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.

The Impact of Electron-Phonon Coupling on the Figure of Merit of Ternary Monolayers Nb2SiTe4 and Nb2GeTe4

2021 ◽  
Author(s):  
Nirpendra Singh ◽  
Muhammad Sajjad
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Coupling ◽  
Boltzmann Transport Theory ◽  
Electron Phonon Coupling ◽  
The Impact

We have comprehensively demonstrated the thermal transport properties of ternary monolayers Nb2SiTe4 and Nb2GeTe4 by employing first-principles calculations and the semi-classical Boltzmann transport theory, including the electron-phonon coupling. The appealing...

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.

Thermoelectric Properties of CoSb3-based Skutterudite Compounds

2010 ◽  
Vol 1267 ◽  
Author(s):  
Adul Harnwunggmoung ◽  
Ken Kurosaki ◽  
Hiroaki Muta ◽  
Shinsuke Yamanaka
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Filling Ratio ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Alloy Scattering ◽  
Skutterudite Compound

AbstractCoSb3 is known as a skutterudite compound that could exhibit high thermoelectric figure of merit. However, the thermal conductivity of CoSb3 is relatively high. In order to enhance the thermoelectric performance of this compound, we tried to reduce the thermal conductivity of CoSb3 by substitution of Rh for Co and by Tl-filling into the voids. The polycrystalline samples of (Co,Rh)Sb3 and Tl-filled CoSb3 were prepared and the thermoelectric properties such as the Seebeck coefficient, electrical resistivity, and thermal conductivity were measured in the temperature range from room temperature to 750 K. The Rh substitution for Co reduced the lattice thermal conductivity, due to the alloy scattering effect. The minimum value of the lattice thermal conductivity was 4 Wm-1K-1 at 750 K obtained for (Co0.7Rh0.3)Sb3. Also the lattice thermal conductivity rapidly decreased with increasing the Tl-filling ratio. T10.25Co4Sb12 exhibited the best ZT values; the maximum ZT was 0.9 obtained at 600 K.

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