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

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.

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

Modern Physics Letters B ◽

10.1142/s0217984917502657 ◽

2017 ◽

Vol 31 (29) ◽

pp. 1750265 ◽

Cited By ~ 5

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.

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

RSC Advances ◽

10.1039/c6ra19661f ◽

2016 ◽

Vol 6 (104) ◽

pp. 102172-102182 ◽

Cited By ~ 6

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.

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

RSC Advances ◽

10.1039/c6ra14144g ◽

2016 ◽

Vol 6 (103) ◽

pp. 101552-101559 ◽

Cited By ~ 17

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.

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Thermoelectric properties of β-As, Sb and Bi monolayers

RSC Advances ◽

10.1039/c7ra03662k ◽

2017 ◽

Vol 7 (39) ◽

pp. 24537-24546 ◽

Cited By ~ 38

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03125a ◽

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.

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

10.3762/bxiv.2019.76.v1 ◽

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.

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

Journal of Materials Chemistry C ◽

10.1039/c9tc04842a ◽

2020 ◽

Vol 8 (2) ◽

pp. 581-590 ◽

Cited By ~ 1

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.

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

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.10.199 ◽

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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Oxide Thermoelectrics

MRS Proceedings ◽

10.1557/proc-1044-u02-05 ◽

2007 ◽

Vol 1044 ◽

Cited By ~ 1

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.

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