scholarly journals First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3304-3314
Author(s):  
Enamul Haque ◽  
Mizanur Rahaman
Keyword(s):  
Thermal Conductivity ◽  
Structural Stability ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

Low-Temperature Thermoelectric Properties of Zn4Sb3 Prepared by Hot Pressing

2006 ◽  
Vol 510-511 ◽  
pp. 1070-1073 ◽  
Author(s):  
Il Ho Kim ◽  
J.B. Park ◽  
Tae Whan Hong ◽  
Soon Chul Ur ◽  
Young Geun Lee ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Hot Pressing ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Figure Of Merit ◽  
Total Thermal Conductivity ◽  
Thermoelectric Figure ◽  
Scattering Centers

Zn4Sb3 was successfully produced by a hot pressing technique, and its thermoelectric properties were investigated in the temperature range from 4K to 300K. The Seebeck coefficient, electrical conductivity, thermal conductivity, and thermoelectric figure of merit showed a discontinuity in variation at 242K, indicating the α-Zn4Sb3 to β-Zn4Sb3 phase transformation. Lattice thermal conductivity was found to be dominant in the total thermal conductivity of Zn4Sb3. Therefore, it is expected that thermoelectric properties can be improved by reducing the lattice thermal conductivity inducing phonon scattering centers.

scholarly journals Review of the Thermoelectric Properties in Nanostructured Fe2VAl

Metals ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 864 ◽  
Author(s):  
Eric Alleno
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
High Pressure Torsion ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Plasma Sintering ◽  
Average Grain Size

Besides alloying, nanostructuring was implemented to improve the thermoelectric properties in Fe2VAl. This Heusler alloy indeed displays a thermoelectric figure of merit too small for applications (ZT ~ 0.1 at 300 K) which is caused by a large lattice thermal conductivity (λL = 27 W·m−1·K−1 at 300 K). The effect of nanostructuring on the microstructure and on the thermoelectric properties of alloyed Fe2VAl are therefore reviewed. By mechanical alloying followed by spark plasma sintering, the average grain size (D) was decreased to D ~ 300–400 nm in Fe2VAl0.9Si0.1, Fe2VAl0.9Si0.07Sb0.03, Fe2V1.05Al0.95, and Fe2V0.9W0.1Al. As expected, phonon scattering at the numerous grain boundaries lead to a strong decrease in the lattice thermal conductivity, which reached values as small as λL = 3.3 W·m−1·K−1. However, in all the reviewed examples, the thermoelectric figure of merit (ZT) is only marginally or not even improved when comparing to non-nanostructured samples because the electrical resistivity also increases upon nanostructuring. A significantly improved ZT = 0.3 at 500 K was only recently observed in severely deformed Fe2VAl0.95Ta0.05 by high pressure torsion because the very fine microstructure (D ~ 100 nm) strongly enhanced the thermal conductivity reduction.

Influence of multi-sintering on the thermoelectric properties of Bi2Sr2Co2Oy ceramics

2019 ◽  
Vol 34 (02) ◽  
pp. 2050019 ◽  
Author(s):  
Y. Zhang ◽  
M. M. Fan ◽  
C. C. Ruan ◽  
Y. W. Zhang ◽  
X.-J. Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Phonon Scattering ◽  
Sintered Sample ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
The Third ◽  
Ceramic Samples ◽  
Optimum Formula

[Formula: see text] ceramic samples have a structure similar to phonon glass electronic crystals, and their thermoelectric properties can be effectively adjusted through repeated grinding and sintering. The results show that multi-sintering can make their grain refined and increase their grain boundary, which will effectively increase density and phonon scattering. Finally, multi-sintering can reduce the resistivity and thermal conductivity, thus obviously improve thermoelectric figure of merit [Formula: see text] of [Formula: see text]. The optimum [Formula: see text] value of 0.26 is achieved at 923 K by the third sintered sample.

Effects of Ce filling fraction and Fe content on the thermoelectric properties of Co-rich CeyFexCo4−xSb12

2001 ◽  
Vol 16 (3) ◽  
pp. 837-843 ◽  
Author(s):  
Xinfeng Tang ◽  
Lidong Chen ◽  
Takashi Goto ◽  
Toshio Hirai
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Single Phase ◽  
Lattice Thermal Conductivity ◽  
Hole Concentration ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Filling Fraction ◽  
Fe Content

Single-phase filled skutterudite compounds, CeyFexCo4−xSb12 (x = 0 to 3.0, y = 0 to 0.74), were synthesized by a melting method. The effects of Fe content and Ce filling fraction on the thermoelectric properties of CeyFexCo4−xSb12 were investigated. The lattice thermal conductivity of Ce-saturated CeyFexCo4−xSb12, y being at the maximum corresponding to x, decreased with increasing Fe content (x) and reached its minimum at about x = 1.5. When x was 1.5, lattice thermal conductivity decreased with increasing Ce filling fraction till y = 0.3 and then began to increase after reaching the minimum at y = 0.3. Hole concentration and electrical conductivity of Cey Fe1.5Co2.5Sb12 decreased with increasing Ce filling fraction. The Seebeck coefficient increased with increasing Ce filling fraction. The greatest dimensionless thermoelectric figure of merit T value of 1.1 was obtained at 750 K for the composition of Ce0.28Fe1.52Co2.48Sb12.

Thermoelectric Properties of CoSb3-based Skutterudite Compounds

2010 ◽  
Vol 1267 ◽  
Author(s):  
Adul Harnwunggmoung ◽  
Ken Kurosaki ◽  
Hiroaki Muta ◽  
Shinsuke Yamanaka
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Filling Ratio ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Alloy Scattering ◽  
Skutterudite Compound

AbstractCoSb3 is known as a skutterudite compound that could exhibit high thermoelectric figure of merit. However, the thermal conductivity of CoSb3 is relatively high. In order to enhance the thermoelectric performance of this compound, we tried to reduce the thermal conductivity of CoSb3 by substitution of Rh for Co and by Tl-filling into the voids. The polycrystalline samples of (Co,Rh)Sb3 and Tl-filled CoSb3 were prepared and the thermoelectric properties such as the Seebeck coefficient, electrical resistivity, and thermal conductivity were measured in the temperature range from room temperature to 750 K. The Rh substitution for Co reduced the lattice thermal conductivity, due to the alloy scattering effect. The minimum value of the lattice thermal conductivity was 4 Wm-1K-1 at 750 K obtained for (Co0.7Rh0.3)Sb3. Also the lattice thermal conductivity rapidly decreased with increasing the Tl-filling ratio. T10.25Co4Sb12 exhibited the best ZT values; the maximum ZT was 0.9 obtained at 600 K.

Vacancy Phonon Scattering and Thermoelectric Properties in In2Te3–SnTe Compounds

2010 ◽  
Vol 650 ◽  
pp. 126-131 ◽  
Author(s):  
Hong Fu ◽  
Peng Zhan Ying ◽  
J.L. Cui ◽  
Y.M. Yan ◽  
X.J. Zhang
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Point Defects ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Chemical Compositions ◽  
Thermoelectric Figure ◽  
Solid Solution Formation ◽  
Solution Formation

Solid solution formation is a common and effective way to reduce the lattice thermal conductivity for thermoelectric materials because of additional phonon scattering by point defects and grain boundaries. In the present work we prepared In2Te3–SnTe compounds using a mild solidification technique and evaluated their thermoelectric properties in the temperature range from 318705 K. Measurements reveal that the transport properties are strongly dependent on the chemical composition  In2Te3 content, and lattice thermal conductivity significantly reduces above a minimum In2Te3 concentration, which can possibly be explained by an introduction of the vacancy on the indium sublattice and periodical vacancy planes. The highest thermoelectric figure of merit ZT of 0.19 can be achieved at 705 K, and a big improvement of In2Te3 based alloys would be expected if a proper optimization to the chemical compositions and structures were made.

scholarly journals Is LiI a Potential Dopant Candidate to Enhance the Thermoelectric Performance in Sb-Free GeTe Systems? A Prelusive Study

Energies ◽  
2020 ◽  
Vol 13 (3) ◽  
pp. 643 ◽  
Author(s):  
Bhuvanesh Srinivasan ◽  
David Berthebaud ◽  
Takao Mori
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Short Communication ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Plasma Sintering ◽  
Spark Plasma

As a workable substitute for toxic PbTe-based thermoelectrics, GeTe-based materials are emanating as reliable alternatives. To assess the suitability of LiI as a dopant in thermoelectric GeTe, a prelusive study of thermoelectric properties of GeTe1−xLiIx (x = 0–0.02) alloys processed by Spark Plasma Sintering (SPS) are presented in this short communication. A maximum thermoelectric figure of merit, zT ~ 1.2, was attained at 773 K for 2 mol% LiI-doped GeTe composition, thanks to the combined benefits of a noted reduction in the thermal conductivity and a marginally improved power factor. The scattering of heat carrying phonons due to the presumable formation of Li-induced “pseudo-vacancies” and nano-precipitates contributed to the conspicuous suppression of lattice thermal conductivity, and consequently boosted the zT of the Sb-free (GeTe)0.98(LiI)0.02 sample when compared to that of pristine GeTe and Sb-rich (GeTe)x(LiSbTe2)2 compounds that were reported earlier.

scholarly journals A first-principles study of the effects of electron–phonon coupling on the thermoelectric properties: a case study of the SiGe compound

2018 ◽  
Vol 6 (25) ◽  
pp. 12125-12131 ◽  
Author(s):  
D. D. Fan ◽  
H. J. Liu ◽  
L. Cheng ◽  
J. H. Liang ◽  
P. H. Jiang
Keyword(s):  
Thermal Conductivity ◽  
Carrier Concentration ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Figure Of Merit ◽  
Phonon Coupling ◽  
Thermoelectric Figure ◽  
Electron Phonon Coupling

The lattice thermal conductivity of the SiGe compound can be significantly reduced by electron–phonon coupling at higher carrier concentration, which in turn obviously enhances its thermoelectric figure-of-merit.

scholarly journals Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Eric Osei-Agyemang ◽  
Challen Enninful Adu ◽  
Ganesh Balasubramanian
Keyword(s):  
Thermal Conductivity ◽  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Mean Free Path ◽  
Thermoelectric Figure Of Merit ◽  
Boltzmann Transport ◽  
Phonon Modes ◽  
Thermoelectric Figure

AbstractAn emerging chalcogenide perovskite, CaZrSe3, holds promise for energy conversion applications given its notable optical and electrical properties. However, knowledge of its thermal properties is extremely important, e.g. for potential thermoelectric applications, and has not been previously reported in detail. In this work, we examine and explain the lattice thermal transport mechanisms in CaZrSe3 using density functional theory and Boltzmann transport calculations. We find the mean relaxation time to be extremely short corroborating an enhanced phonon–phonon scattering that annihilates phonon modes, and lowers thermal conductivity. In addition, strong anharmonicity in the perovskite crystal represented by the Grüneisen parameter predictions, and low phonon number density for the acoustic modes, results in the lattice thermal conductivity to be limited to 1.17 W m−1 K−1. The average phonon mean free path in the bulk CaZrSe3 sample (N → ∞) is 138.1 nm and nanostructuring CaZrSe3 sample to ~10 nm diminishes the thermal conductivity to 0.23 W m−1 K−1. We also find that p-type doping yields higher predictions of thermoelectric figure of merit than n-type doping, and values of ZT ~0.95–1 are found for hole concentrations in the range 1016–1017 cm−3 and temperature between 600 and 700 K.

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