Surprisingly good thermoelectric performance of a black phosphorus/blue phosphorus van der Waals heterostructure

2020 ◽  
Vol 22 (39) ◽  
pp. 22390-22398
Author(s):  
R. Hu ◽  
Z. Z. Zhou ◽  
C. Y. Sheng ◽  
L. Wang ◽  
J. H. Liu ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Van Der Waals ◽  
Black Phosphorus ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Van Der Waals Heterostructure

Thermoelectric properties of a black phosphorus/blue phosphorus van der Waals heterostructure are investigated by using first-principles calculations and Boltzmann transport theory for both electrons and phonons.

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.

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.

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.

First principles studies on the thermoelectric properties of (SrO)m(SrTiO3)n superlattice

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102172-102182 ◽  
Author(s):  
Liang Zhang ◽  
Tie-Yu Lü ◽  
Hui-Qiong Wang ◽  
Wen-Xing Zhang ◽  
Shuo-Wang Yang ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

The electronic structures and thermoelectric properties of (SrO)m(SrTiO3)n superlattices have been investigated using first-principles calculations and the Boltzmann transport theory.

Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101552-101559 ◽  
Author(s):  
San-Dong Guo ◽  
Jian-Li Wang
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Halide Perovskites

The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport.

scholarly journals Thermoelectric properties of β-As, Sb and Bi monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (39) ◽  
pp. 24537-24546 ◽  
Author(s):  
Dong-Chen Zhang ◽  
Ai-Xia Zhang ◽  
San-Dong Guo ◽  
Yi-feng Duan
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

We systematically investigate the thermoelectric properties of β-As, Sb and Bi monolayers by combining first-principles calculations and semiclassical Boltzmann transport theory.

scholarly journals Thermoelectric Properties of Arsenic Triphosphide (AsP3) Monolayer: A First-Principles Study

2021 ◽  
Vol 7 ◽  
Author(s):  
Liangshuang Fan ◽  
Hengyu Yang ◽  
Guofeng Xie
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Thermoelectric Performance ◽  
Performance Tuning ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

Recently, monolayer of triphosphides (e.g., InP3, SnP3, and GaP3) attracts much attention due to their good thermoelectric performance. Herein, we predict a novel triphosphide monolayer AsP3 and comprehensively investigate its thermoelectric properties by combining first-principles calculations and semiclassical Boltzmann transport theory. The results show that AsP3 monolayer has an ultralow thermal conductivity of 0.36 and 0.55 Wm K−1 at room temperature along the armchair and zigzag direction. Surprisingly, its maximum Seebeck coefficient in the p-type doping reaches 2,860 µVK−1. Because of the ultralow thermal conductivity and ultrahigh Seebeck coefficient, the thermoelectric performance of AsP3 monolayer is excellent, and the maximum ZT of p-type can reach 3.36 at 500 K along the armchair direction, which is much higher than that of corresponding bulk AsP3 at the same temperature. Our work indicates that the AsP3 monolayer is the promising candidate in TE applications and will also stimulate experimental scientists’ interest in the preparation, characterization, and thermoelectric performance tuning.

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.

Band structure, phonon spectrum, and thermoelectric properties of β-BiAs and β-BiSb monolayers

2020 ◽  
Vol 8 (2) ◽  
pp. 581-590 ◽  
Author(s):  
C. Y. Wu ◽  
L. Sun ◽  
J. C. Han ◽  
H. R. Gong
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phonon Spectrum ◽  
Transport Theory ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory ◽  
Phonon Spectra

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

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.

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