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.

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.

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.

scholarly journals Electronic structure and thermoelectric properties of full Heusler compounds Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb)

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28501-28508
Author(s):  
Yang Hu ◽  
Yurong Jin ◽  
Guangbiao Zhang ◽  
Yuli Yan
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Combination Method ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Full Heusler

We investigate the transport properties of bulk Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb) by a combination method of first-principles and Boltzmann transport theory.

ELECTRONIC AND THERMOELECTRIC PROPERTIES OF PURE AND ALLOYS In2O3 TRANSPARENT CONDUCTORS

2010 ◽  
Vol 24 (21) ◽  
pp. 2251-2265 ◽  
Author(s):  
S. M. HOSSEINI ◽  
H. A. RAHNAMAYE ALIABAD ◽  
A. KOMPANY
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
Transparent Conductors ◽  
Band Gaps ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

Electronic and thermoelectric properties of pure In 2 O 3 and In 1.5 T 0.5 O 3 ( T = Sc , Y ) alloys including the band gap, the electrical and thermal conductivity, Seebeck coefficient and figure of merit have been investigated using semi-classical Boltzmann transport theory. The calculated results indicated that substituting indium atoms by these dopants have a significant influence on the electronic properties of alloyed In 2 O 3 crystals. Substitution of Sc and Y atoms for In atoms increases the band gaps and Seebeck coefficient. The intrinsic relations between electronic structures and the transport performances of In 2 O 3 and its alloys with Sc and Y are also discussed.

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 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.

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.

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