First-principles investigations on the thermoelectric properties of Bi2Te3 doped with Se

2013 ◽  
Vol 1543 ◽  
pp. 23-28 ◽  
Author(s):  
Liwen F. Wan ◽  
Scott P. Beckman
Keyword(s):  
Thermoelectric Properties ◽  
Power Factor ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Se Doping ◽  
Cell Energy ◽  
P Type

ABSTRACTIn this work, the thermoelectric properties of Se-doped Bi2Te3 are examined using first-principles density functional theory and semi-classical Boltzmann transport theory. Placing a single Se atom on the 3a Wyckoff position lowers the unit cell energy by approximately 3.6 eV, compared to the 6c Te position. The electronic structure of Bi2Te3 has minor changes upon Se doping. At carrier concentration of 1019 cm-3, the optimal thermopower, S, is obtained as 207 and 220 μV/K for n-type and p-type doping, respectively. Unlike the thermopower, the power factor, S2σ/τ, is highly anisotropic for the in-plane and cross-plane conduction. At carrier concentrations of 1019 cm-3, the best power factor is predicted to be around 1.05 and 1.4×1011 W/m·s·K2 for n-type and p-type doping, respectively.

The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

2019 ◽  
Vol 7 (25) ◽  
pp. 7664-7671 ◽  
Author(s):  
Enamullah Enamullah ◽  
Pil-Ryung Cha
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Transport Theory ◽  
Mechanical Stability ◽  
Functional Approach ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

In the combined framework of density functional and Boltzmann transport theory, we have systematically studied the electronic structure, mechanical stability and thermoelectric properties of the semiconducting quaternary Heusler alloy, CoFeTiAl.

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 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 Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Ning Wang ◽  
Menglu Li ◽  
Haiyan Xiao ◽  
Zhibin Gao ◽  
Zijiang Liu ◽  
...  
Keyword(s):  
Density Functional ◽  
Transport Theory ◽  
Relaxation Times ◽  
Wide Band ◽  
Type Systems ◽  
Model Systems ◽  
Boltzmann Transport ◽  
Seebeck Coefficients ◽  
Boltzmann Transport Theory ◽  
P Type

AbstractBand degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical Boltzmann transport theory. TE transport performance of layered LaCuOSe and BiCuOSe are fully compared. The results show that due to the larger electrical conductivities caused by longer electron relaxation times, the n-type systems show better TE performance than p-type systems for both LaCuOSe and BiCuOSe. Besides, the conduction band degeneracy of LaCuOSe leads to a larger Seebeck coefficient and a higher optimal carrier concentration than n-type BiCuOSe, and thus a higher power factor. The optimal figure of merit (ZT) value of 1.46 for n-type LaCuOSe is 22% larger than that of 1.2 for n-type BiCuOSe. This study highlights the potential of wide band gap material LaCuOSe for highly efficient TE applications, and demonstrates that inducing band degeneracy by cations substitution is an effective way to enhance the TE performance of layered oxyselenides.

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.

Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb

2021 ◽  
Author(s):  
Megha Goyal ◽  
M.M. Sinha
Keyword(s):  
Thermoelectric Properties ◽  
Density Functional ◽  
Transport Theory ◽  
Poisson Ratio ◽  
Topological Phase ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
Material Fabrication ◽  
The Stability

Abstract Heusler compounds are a tuneable class of material with a cubic crystal structure that can serve as a platform to study the topological phase of a material. These materials have numerous technological and scientific applications. So, in the present work, the mechanical, thermodynamical, and thermoelectric properties of LaAuPb in the topological phase have been reported by using density functional theory and Boltzmann transport theory. LaAuPb is mechanically stable, and the Poisson ratio reveals its ductile nature. The specific heat of the proposed compound at room temperature is 73.94 J K-1 mol-1 at constant volume. Debye’s temperature is estimated to be 188.64K. Moreover, the lattice thermal conductivity of the compound is 14.64 W/mK and 3.66 W/mK at 300K and 1200K, respectively. Good thermoelectric response of LaAuPb can be confirmed by its high value of the figure of merit (0.46) at 1200K. Hence, it is a potential material for thermoelectric applications. This work will help future researchers to better understand the stability, nature and behaviour of LaAuPb in material fabrication.

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.

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 THERMOPOWER OF SnTe FROM BOLTZMANN TRANSPORT CALCULATIONS

2010 ◽  
Vol 03 (04) ◽  
pp. 223-226 ◽  
Author(s):  
DAVID J. SINGH
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Temperature Dependent ◽  
Boltzmann Transport Theory ◽  
P Type

The doping and temperature dependent thermopower of SnTe is calculated from the first principles band structure using Boltzmann transport theory. We find that the p-type thermopower is inferior to PbTe consistent with experimental observations, but that the n-type thermopower is substantially more favorable.

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