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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Thermoelectric properties of PbTe with encapsulated bismuth secondary phase

Lead Telluride (PbTe) with bismuth secondary phase embedded in the bulk has been prepared by matrix encapsulation technique. X-Ray Diffraction results indicated crystalline PbTe, while Rietveld analysis showed that Bi did not substitute at either Pb or Te site, which was further confirmed by Raman and X-Ray Photoelectron Spectroscopy. Scanning Electron Microscopy showed the expected presence of a secondary phase, while Energy Dispersive Spectroscopy results showed a slight deficiency of tellurium in the PbTe matrix, which might have occurred during synthesis due to higher vapor pressure of Te. Transmission Electron Microscopy results did not show any nanometer sized Bi phase. Seebeck coefficient (S) and electrical conductivity ({sigma}) were measured from room temperature to 725 K. A decrease in S and {sigma} with increasing Bi content showed an increased scattering of electrons from PbTe-Bi interfaces, along with a possible electron acceptor role of Bi secondary phase. An overall decrease in the power factor was thus observed. Thermal conductivity, measured from 400 K to 725 K, was smaller at starting temperature with increasing Bi concentration, and almost comparable to that of PbTe at higher temperatures, indicating a more important role of electrons as compared to phonons at PbTe-Bi interfaces. Still, a reasonable zT of 0.8 at 725 K was achieved for undoped PbTe, but no improvement was found for bismuth added samples with micrometer inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The cross-plane thermoelectric properties of p-Ge/Si{sub 0.5}Ge{sub 0.5} superlattices

The electrical conductivity, Seebeck coefficients, and thermal conductivities of a range of p-type Ge/Si{sub 0.5}Ge{sub 0.5} superlattices designed for thermoelectric generation and grown by low energy plasma enhanced chemical vapor deposition have been measured using a range of microfabricated test structures. For samples with barriers around 0.5 nm in thickness, the measured Seebeck coefficients were comparable to bulk p-SiGe at similar doping levels suggesting the holes see the material as a random bulk alloy rather than a superlattice. The Seebeck coefficients for Ge quantum wells of 2.85 ± 0.85 nm increased up to 533 ± 25 μV/K as the doping was reduced. The thermal conductivities are between 4.5 to 6.0 Wm{sup −1}K{sup −1} which are lower than comparably doped bulk Si{sub 0.3}Ge{sub 0.7} but higher than undoped Si/Ge superlattices. The highest measured figure of merit ZT was 0.080 ± 0.011 obtained for the widest quantum well studied. Analysis suggests that interface roughness is presently limiting the performance and a reduction in the strain between the quantum wells and barriers has the potential to improve the thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Improved thermoelectric power output from multilayered polyethylenimine doped carbon nanotube based organic composites

By appropriately selecting the carbon nanotube type and n-type dopant for the conduction layers in a multilayered carbon nanotube composite, the total device thermoelectric power output can be increased significantly. The particular materials chosen in this study were raw single walled carbon nanotubes for the p-type layers and polyethylenimine doped single walled carbon nanotubes for the n-type layers. The combination of these two conduction layers leads to a single thermocouple Seebeck coefficient of 96 ± 4 μVK{sup −1}, which is 6.3 times higher than that previously reported. This improved Seebeck coefficient leads to a total power output of 14.7 nW per thermocouple at the maximum temperature difference of 50 K, which is 44 times the power output per thermocouple for the previously reported results. Ultimately, these thermoelectric power output improvements help to increase the potential use of these lightweight, flexible, and durable organic multilayered carbon nanotube based thermoelectric modules in low powered electronics applications, where waste heat is available.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

New experimental methodology, setup and LabView program for accurate absolute thermoelectric power and electrical resistivity measurements between 25 and 1600 K: Application to pure copper, platinum, tungsten, and nickel at very high temperatures

In this paper we describe an experimental setup designed to measure simultaneously and very accurately the resistivity and the absolute thermoelectric power, also called absolute thermopower or absolute Seebeck coefficient, of solid and liquid conductors/semiconductors over a wide range of temperatures (room temperature to 1600 K in present work). A careful analysis of the existing experimental data allowed us to extend the absolute thermoelectric power scale of platinum to the range 0-1800 K with two new polynomial expressions. The experimental device is controlled by a LabView program. A detailed description of the accurate dynamic measurement methodology is given in this paper. We measure the absolute thermoelectric power and the electrical resistivity and deduce with a good accuracy the thermal conductivity using the relations between the three electronic transport coefficients, going beyond the classical Wiedemann-Franz law. We use this experimental setup and methodology to give new very accurate results for pure copper, platinum, and nickel especially at very high temperatures. But resistivity and absolute thermopower measurement can be more than an objective in itself. Resistivity characterizes the bulk of a material while absolute thermoelectric power characterizes the material at the point where the electrical contact is established with a couple of metallic elements (forming a thermocouple). In a forthcoming paper we will show that the measurement of resistivity and absolute thermoelectric power characterizes advantageously the (change of) phase, probably as well as DSC (if not better), since the change of phases can be easily followed during several hours/days at constant temperature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Electronic and thermoelectric properties of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} computed with density functional theory with on-site Coulomb interaction correction

The electronic properties and Seebeck coefficients of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce{sub 3}Te{sub 4} and La{sub 3}Te{sub 4} are almost equal at temperatures larger than the Curie temperature of Ce{sub 3}Te{sub 4}, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce{sub 3}Te{sub 4} increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The Seebeck coefficient of superionic conductors

We present a theory of the anomalous Seebeck coefficient found in the superionic conductor Cu{sub 2}Se. It has a phase transition at T = 400 K where the cations disorder but the anions do not. This disorder gives a temperature-dependent width to the electronic states in the conduction band. This width provides the anomalous Seebeck contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Characterization of Lorenz number with Seebeck coefficient measurement

In analyzing zT improvements due to lattice thermal conductivity (κ{sub L}) reduction, electrical conductivity (σ) and total thermal conductivity (κ{sub Total}) are often used to estimate the electronic component of the thermal conductivity (κ{sub E}) and in turn κ{sub L} from κ{sub L} = ∼ κ{sub Total} − LσT. The Wiedemann-Franz law, κ{sub E} = LσT, where L is Lorenz number, is widely used to estimate κ{sub E} from σ measurements. It is a common practice to treat L as a universal factor with 2.44 × 10{sup −8} WΩK{sup −2} (degenerate limit). However, significant deviations from the degenerate limit (approximately 40% or more for Kane bands) are known to occur for non-degenerate semiconductors where L converges to 1.5 × 10{sup −8} WΩK{sup −2} for acoustic phonon scattering. The decrease in L is correlated with an increase in thermopower (absolute value of Seebeck coefficient (S)). Thus, a first order correction to the degenerate limit of L can be based on the measured thermopower, |S|, independent of temperature or doping. We propose the equation: L=1.5+exp[−(|S|)/(116) ] (where L is in 10{sup −8} WΩK{sup −2} and S in μV/K) as a satisfactory approximation for L. This equation is accurate within 5% for single parabolic band/acoustic phonon scattering assumption and within 20% for PbSe, PbS, PbTe, Si{sub 0.8}Ge{sub 0.2} where more complexity is introduced, such as non-parabolic Kane bands, multiple bands, and/or alternate scattering mechanisms. The use of this equation for L rather than a constant value (when detailed band structure and scattering mechanism is not known) will significantly improve the estimation of lattice thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

One-dimensional behavior and high thermoelectric power factor in thin indium arsenide nanowires

Electrical conductivity and Seebeck coefficient of quasi-one-dimensional indium arsenide (InAs) nanowires with 20 nm diameter are investigated. The carrier concentration of the passivated nanowires was modulated by a gate electrode. A thermoelectric power factor of 1.7 × 10{sup −3} W/m K{sup 2} was measured at room temperature. This value is at least as high as in bulk-InAs and exceeds by far typical values of thicker InAs nanowires with three-dimensional properties. The interpretation of the experimental results in terms of power-factor enhancement by one-dimensionality is supported by model calculations using the Boltzmann transport formalism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Record Seebeck coefficient and extremely low thermal conductivity in nanostructured SnSe

SnSe has been prepared by arc-melting, as mechanically robust pellets, consisting of highly oriented polycrystals. This material has been characterized by neutron powder diffraction (NPD), scanning electron microscopy, and transport measurements. A microscopic analysis from NPD data demonstrates a quite perfect stoichiometry SnSe{sub 0.98(2)} and a fair amount of anharmonicity of the chemical bonds. The Seebeck coefficient reaches a record maximum value of 668 μV K{sup −1} at 380 K; simultaneously, this highly oriented sample exhibits an extremely low thermal conductivity lower than 0.1 W m{sup −1} K{sup −1} around room temperature, which are two of the main ingredients of good thermoelectric materials. These excellent features exceed the reported values for this semiconducting compound in single crystalline form in the moderate-temperatures region and highlight its possibilities as a potential thermoelectric material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tunable thermoelectric transport in nanomeshes via elastic strain engineering

Recent experimental explorations of silicon nanomeshes have shown that the unique metastructures exhibit reduced thermal conductivity while preserving bulk electrical conductivity via feature sizes between relevant phonon and electron mean free paths, aiding in the continued promise that nanometer-scale engineering may further enhance thermoelectric behavior. Here, we introduce a strategy for tuning thermoelectric transport phenomena in semiconductor nanomeshes via heterogeneous elastic strain engineering, using silicon as a model material for demonstration of the concept. By combining analytical models for electron mobility in uniformly stressed silicon with finite element analysis of strained silicon nanomeshes in a lumped physical model, we show that the nonuniform and multiaxial strain fields defined by the nanomesh geometry give rise to spatially varying band shifts and warping, which in aggregate accelerate electron transport along directions of applied stress. This allows for global electrical conductivity and Seebeck enhancements beyond those of homogenous samples under equivalent far-field stresses, ultimately increasing thermoelectric power factor nearly 50% over unstrained samples. The proposed concept and structures—generic to a wide class of materials with large dynamic ranges of elastic strain in nanoscale volumes—may enable a new pathway for active and tunable control of transport properties relevant to waste heat scavenging and thermal management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Profiling the local carrier concentration across a semiconductor quantum dot

We profile the local carrier concentration, n, across epitaxial InAs/GaAs quantum dots (QDs) consisting of 3D islands on top of a 2D alloy layer. We use scanning thermoelectric microscopy to measure a profile of the temperature gradient-induced voltage, which is converted to a profile of the local Seebeck coefficient, S. The S profile is then converted to a conduction band-edge profile and compared with Poisson-Schrodinger band-edge simulations. Our combined computational-experimental approach suggests a reduced carrier concentration in the QD center in comparison to that of the 2D alloy layer. The relative roles of free carrier trapping and/or dopant expulsion are discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Thermoelectric properties of fully hydrogenated graphene: Semi-classical Boltzmann theory

Based on the calculated band structure, the electronic transport coefficients of chair-/boat-like graphane were evaluated by using the semi-classical Boltzmann theory and rigid band model. The maximum value of electrical conductivity for chair (boat)-like graphane of about 1.4 (0.6) × 10{sup 19} (Ωms){sup −1} is achieved at 600 K. The charge carrier concentration and the electrical conductivity linearly increase with increasing the temperature in agreement with the experimental work for graphene. The investigated materials exhibit the highest value of Seebeck coefficient at 300 K. We should emphasize that in the chemical potential between ∓0.125 μ(eV) the investigated materials exhibit minimum value of electronic thermal conductivity, therefore, maximum efficiency. As the temperature increases, the electronic thermal conductivity increases exponentially, in agreement with the experimental data of graphene. We also calculated the power factor of chair-/boat-like graphane at 300 and 600 K as a function of chemical potential between ∓0.25 μ(eV)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electrical/thermal transport and electronic structure of the binary cobalt pnictides CoPn{sub 2} (Pn = As and Sb)

We demonstrate the electrical and thermal transport properties of polycrystalline CoPn{sub 2} (Pn = As and Sb) between 300 and 900 K. CoAs{sub 2} shows semiconducting electrical transport up to 900 K, while CoSb{sub 2} exhibits degenerate conduction. Sign inversion of the Seebeck coefficient is observed at ∼310 and ∼400 K for CoAs{sub 2} and CoSb{sub 2}, respectively. Thermal conductivity at 300 K is 11.7 Wm{sup −1}K{sup −1} for CoAs{sub 2} and 9.4 Wm{sup −1}K{sup −1} for CoSb{sub 2}. The thermoelectric power factor of CoAs{sub 2} is ∼10 μWcm{sup −1}K{sup −2}, although the dimensionless figure of merit is limited to ∼0.1 due to relatively high thermal conductivity. Using electronic structure calculations, the band gap value is calculated to be 0.55 eV for CoAs{sub 2} and 0.26 eV for CoSb{sub 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermoelectric properties of Al doped Mg{sub 2}Si material

In the present paper we have calculated thermoelectric properties of Al doped Mg{sub 2}Si material (Mg{sub 2−x}Al{sub x}Si, x=0.06) using Pseudo potential plane wave method based on DFT and Semi classical Boltzmann theory. The calculations showed n-type conduction, indicating that the electrical conduction are due to electron. The electrical conductivity increasing with increasing temperature and the negative value of Seebeck Coefficient also show that the conduction is due to electron. The thermal conductivity was increased slightly by Al doping with increasing temperature due to the much larger contribution of lattice thermal conductivity over electronic thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The electronic structure and thermoelectric properties of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6}: First-principles calculations

The electronic structure and thermoelectric properties of MTl{sub 9}Te{sub 6} (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6} are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl{sub 9}Te{sub 6}. Near the bottom of the conduction bands, the number of band valleys of SbTl{sub 9}Te{sub 6} is four and is larger than that of BiTl{sub 9}Te{sub 6} (two band valleys), which will increase its Seebeck coefficient. Although BiTl{sub 9}Te{sub 6} has a larger electrical conductivity relative to relaxation time (σ/τ) along the z-direction than that of SbTl{sub 9}Te{sub 6}, the results show that the transport properties of SbTl{sub 9}Te{sub 6} are better than those of BiTl{sub 9}Te{sub 6} possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S{sup 2}σ/τ) for SbTl{sub 9}Te{sub 6} reaches 4.30 × 10{sup 11 }W/K{sup 2} m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

The structural properties of InGaN alloys and the interdependence on the thermoelectric behavior

The III-Nitrides are promising candidate for high efficiency thermoelectric (TE) materials and devices due to their unique features which includes high thermal stability. A systematic study of the room temperature TE properties of metalorganic chemical vapor deposition grown In{sub x}Ga{sub 1-x}N were investigated for x = 0.07 to 0.24. This paper investigated the role of indium composition on the TE properties of InGaN alloys in particular the structural properties for homogenous material that did not show significant phase separation. The highest Seebeck and power factor values of 507 μV K{sup −1} and 21.84 × 10{sup −4} Wm{sup −1}K{sup −1} were observed, respectively for In{sub 0.07}Ga{sub 0.93}N at room temperature. The highest value of figure-of-merit (ZT) was calculated to be 0.072 for In{sub 0.20}Ga{sub 0.80}N alloy at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermoelectric properties of doped BaHfO{sub 3}

We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO{sub 3} by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO{sub 3} doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. The doped BaHfO{sub 3} is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO{sub 3} is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure

A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease with increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗