Thermoelectric thiophene dendrimers with large Seebeck coefficients

2020 ◽  
Vol 5 (4) ◽  
pp. 809-814
Author(s):  
Kota Oki ◽  
Shohei Horike ◽  
Mana Yamaguchi ◽  
Chikayo Takechi ◽  
Yasuko Koshiba ◽  
...  
Keyword(s):  
Seebeck Coefficients ◽  
Conjugated Dendrimers

π-Conjugated dendrimers are emerging platforms for molecular-based photonics and electronics.

Structure and Thermoelectric Properties of New Quaternary Tin and Lead Bismuth Selenides, K1+xM4-2xBi7+xSe15 (M = Sn, Pb) and K1+xSn5-xBi11+xSe22

2000 ◽  
Vol 626 ◽  
Author(s):  
Antje Mrotzek ◽  
Kyoung-Shin Choi ◽  
Duck-Young Chung ◽  
Melissa A. Lane ◽  
John R. Ireland ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystal ◽  
Thermoelectric Properties ◽  
Three Dimensional ◽  
Structure Type ◽  
Narrow Gap ◽  
Low Thermal Conductivity ◽  
Seebeck Coefficients ◽  
Metal Atoms ◽  
Anionic Framework

ABSTRACTWe present the structure and thermoelectric properties of the new quaternary selenides K1+xM4–2xBi7+xSe15 (M = Sn, Pb) and K1-xSn5-xBi11+xSe22. The compounds K1+xM4-2xBi7+xSe15 (M= Sn, Pb) crystallize isostructural to A1+xPb4-2xSb7+xSe15 with A = K, Rb, while K1-xSn5-xBi11+xSe22 reveals a new structure type. In both structure types fragments of the Bi2Te3-type and the NaCl-type are connected to a three-dimensional anionic framework with K+ ions filled tunnels. The two structures vary by the size of the NaCl-type rods and are closely related to β-K2Bi8Se13 and K2.5Bi8.5Se14. The thermoelectric properties of K1+xM4-2xBi7+xSe15 (M = Sn, Pb) and K1-xSn5-xBi11+xSe22 were explored on single crystal and ingot samples. These compounds are narrow gap semiconductors and show n-type behavior with moderate Seebeck coefficients. They have very low thermal conductivity due to an extensive disorder of the metal atoms and possible “rattling” K+ ions.

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 Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4086
Author(s):  
Weiliang Ma ◽  
Marie-Christine Record ◽  
Jing Tian ◽  
Pascal Boulet
Keyword(s):  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Compressive Strain ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Band Engineering ◽  
Seebeck Coefficients ◽  
The Density Functional Theory ◽  
P Type ◽  
Narrow Band Gap Semiconductors

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.

High In-Plane Seebeck Coefficients of Bi–Sb–Te Alloy Thin Films with Growth Texture and Their Field-Controlled Seebeck Coefficients

2021 ◽  
Vol 125 (4) ◽  
pp. 2373-2381
Author(s):  
No-Won Park ◽  
Won-Yong Lee ◽  
Gil-Sung Kim ◽  
Young-Gui Yoon ◽  
Takashi Kikkawa ◽  
...  
Keyword(s):  
Thin Films ◽  
Seebeck Coefficients

DIELECTRIC CONSTANT AND SEEBECK COEFFICIENT FOR SEMICONDUCTORS: THERMODYNAMIC AND DFT STUDIES

2013 ◽  
Vol 12 (06) ◽  
pp. 1350057 ◽  
Author(s):  
HSIU-YA TASI ◽  
CHAOYUAN ZHU
Keyword(s):  
Boundary Condition ◽  
Dielectric Constant ◽  
Seebeck Coefficient ◽  
Gas Phase ◽  
Present Method ◽  
Dielectric Constants ◽  
Semiconductor Materials ◽  
Electronic Polarizability ◽  
Seebeck Coefficients ◽  
Good Agreement

Dielectric constants and Seebeck coefficients for semiconductor materials are studied by thermodynamic method plus ab initio quantum density functional theory (DFT). A single molecule which is formed in semiconductor material is treated in gas phase with molecular boundary condition and then electronic polarizability is directly calculated through Mulliken and atomic polar tensor (APT) density charges in the presence of the external electric field. This electronic polarizability can be converted to dielectric constant for solid material through the Clausius–Mossotti formula. Seebeck coefficient is first simulated in gas phase by thermodynamic method and then its value divided by its dielectric constant is regarded as Seebeck coefficient for solid materials. Furthermore, unit cell of semiconductor material is calculated with periodic boundary condition and its solid structure properties such as lattice constant and band gap are obtained. In this way, proper DFT function and basis set are selected to simulate electronic polarizability directly and Seebeck coefficient through chemical potential. Three semiconductor materials Mg 2 Si , β- FeSi 2 and SiGe are extensively tested by DFT method with B3LYP, BLYP and M05 functionals, and dielectric constants simulated by the present method are in good agreement with experimental values. Seebeck coefficients simulated by the present method are in reasonable good agreement with experiments and temperature dependence of Seebeck coefficients basically follows experimental results as well. The present method works much better than the conventional energy band structure theory for Seebeck coefficients of three semiconductors mentioned above. Simulation with periodic boundary condition can be generalized directly to treat with doped semiconductor in near future.

Study on Phases and Thermoelectric Properties of Bulk Fe4Sb12 and Fe3CoSb12 Prepared by Milling and Sintering

2011 ◽  
Vol 121-126 ◽  
pp. 1526-1529
Author(s):  
Ke Gao Liu ◽  
Jing Li
Keyword(s):  
Thermoelectric Properties ◽  
Impurity Phase ◽  
Semiconductor Materials ◽  
Thermal Constant ◽  
X Ray Diffraction ◽  
X Ray ◽  
Seebeck Coefficients ◽  
Maximum Value ◽  
Type Semiconductor ◽  
P Type

Bulk Fe4Sb12 and Fe3CoSb12 were prepared by sintering at 600 °C. The phases of samples were analyzed by X-ray diffraction and their thermoelectric properties were tested by electric constant instrument and laser thermal constant instrument. Experimental results show that, the major phases of bulk samples are skutterudite with impurity phase FeSb2. The electric resistivities of the samples increase with temperature rising at 100~500 °C. The bulk samples are P-type semiconductor materials. The Seebeck coefficients of the bulk Fe4Sb12 are higher than those of bulk Fe3CoSb12 samples at 100~200 °C but lower at 300~500 °C. The power factor of the bulk Fe4Sb12 samples decreases with temperature rising while that of bulk Fe3CoSb12 samples increases with temperature rising at 100~500 °C. The thermal conductivities of the bulk Fe4Sb12 samples are relatively higher than those of and Fe3CoSb12, which maximum value is up to 0.0974 Wm-1K-1. The ZT value of bulk Fe3CoSb12 increases with temperature rising at 100~500 °C, the maximum value is up to 0.031.The ZT values of the bulk Fe4Sb12 samples are higher than those of bulk Fe3CoSb12 at 100~300 °C while lower at 400~500 °C.

Characterization of bismuth telluride aerogels for thermoelectric applications

2011 ◽  
Vol 1306 ◽  
Author(s):  
Wenting Dong ◽  
Wendell Rhine ◽  
Greg Caggiano ◽  
Owen R. Evans ◽  
George Gould ◽  
...  
Keyword(s):  
Bismuth Telluride ◽  
Sol Gel ◽  
Synthesis Method ◽  
Primary Energy ◽  
Industrial Applications ◽  
Synthetic Approach ◽  
Seebeck Coefficients ◽  
Colloidal Chemistry ◽  
Space Cooling ◽  
Te Material

ABSTRACTRefrigeration, air conditioning, and other cooling requirements in buildings, industry, and transportation sectors account for about 10 quads of U.S. primary energy consumption. Therefore, advanced technologies for space cooling in buildings and vehicles – as well as for refrigeration in residential, commercial, and industrial applications – that are more energy efficient, avoid net direct greenhouse gas emissions, reduce lifecycle costs, and can impact large markets are needed. Although current technologies are reaching their efficiency limits, thermoelectric (TE) materials can be used for cooling applications and have potential for significant improvements. Compared to traditional bulk phase TE materials, literature results suggest that nanometer-scale materials allow additional opportunities to improve the efficiency of TE materials. Aerogels are one type of nano-material that offers opportunities to increase the efficiency of TE materials by controlling particle size, particle composition and by reducing the thermal conductivity. Bismuth telluride (Bi2Te3) is the most studied TE material and our objective was to produce bismuth telluride aerogels with controlled microstructures and thermal conductivities to increase the TE figure of merit. Aspen Aerogels developed a novel synthesis method to prepare Bi2Te3 aerogels using the principles of colloidal chemistry and sol-gel chemistry. The reaction conditions were investigated and optimized so that gels could be obtained at low reaction temperatures. The gels were aged and dried using supercritical CO2. The aerogels were characterized by BET, XRD, and SEM. The best aerogels were hot pressed and Seebeck coefficients were determined. The synthetic approach developed and the properties of the aerogels will be presented and compared with Bi2Te3 aerogels and materials prepared by other methods.

The seebeck coefficients of antimony and arsenic single crystals

1965 ◽  
Vol 3 (8) ◽  
pp. lxxv
Author(s):  
G.A. Saunders ◽  
C. Miziumski ◽  
G.S. Cooper ◽  
A.W. Lawson
Keyword(s):  
Single Crystals ◽  
Seebeck Coefficients
Sign in / Sign up

Export Citation Format

Share Document