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.

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.

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.

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.

Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations

2019 ◽  
Vol 7 (24) ◽  
pp. 7308-7317 ◽  
Author(s):  
Safoura Nayeb Sadeghi ◽  
Mona Zebarjadi ◽  
Keivan Esfarjani
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Exchange Correlation ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Transport Properties

Using first-principles density functional theory (DFT) calculations combined with the Boltzmann transport theory, we investigate the effect of strain on the electronic and thermoelectric transport properties of the 1T-TiSe2 monolayer, a two-dimensional (2D) material, and compare it with the bulk phase within the PBE, LDA+U and HSE exchange–correlation functionals.

Theoretical study on the change of thermoelectric properties by substitution of group 4 elements in Fe2TiSn

2020 ◽  
pp. 2150047
Author(s):  
Chol-Jin Kim ◽  
Ju-Yong Jong ◽  
Jong-Hyok Kim ◽  
Yong-Hyok Song ◽  
Kum-Chol Ri ◽  
...  
Keyword(s):  
Density Functional ◽  
Doping Concentration ◽  
Transport Theory ◽  
Substitution Effects ◽  
Boltzmann Transport ◽  
Text Type ◽  
Seebeck Coefficients ◽  
Group 4 ◽  
Boltzmann Transport Theory ◽  
The Stability

In this study, substitution effects of group 4 elements in Fe2TiSn thermoelectric material are studied by using density functional theory (DFT) and semi-classical Boltzmann transport theory. All of the substitution elements showed the most thermodynamic preference for the Sn site, and these substitutions for Fe2TiSn did not give much influence in the stability and mechanical property of Fe2TiSn. e2TiSn[Formula: see text]Pb[Formula: see text], and thermoelectric calculations showed the prominence of [Formula: see text]-type on [Formula: see text]-type dopingin these materials. The highest Seebeck coefficients of these compounds were −148, −228, −165 and −120 [Formula: see text]V/K for [Formula: see text]-type of Fe2TiSn, Fe2TiSn[Formula: see text]Si[Formula: see text], Fe2TiSn[Formula: see text]Ge[Formula: see text] and Fe2TiSn[Formula: see text]Pb[Formula: see text], respectively. The results showed that Si and Ge partial substitutions for Fe2TiSn could be the effective methods to enhance the thermoelectric property, and the maximum dimensionless figure of merit (ZT) at room temperature reached about 0.7 ([Formula: see text]cm[Formula: see text] [Formula: see text]-type doping concentration) in Fe2TiSn[Formula: see text]Si[Formula: see text] and 0.6 ([Formula: see text]cm[Formula: see text] [Formula: see text]-type doping concentration) in Fe2TiSn[Formula: see text]Ge[Formula: see text].

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.

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.

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.

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