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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

High thermoelectric potential of Bi{sub 2}Te{sub 3} alloyed GeTe-rich phases

In an attempt to reduce our reliance on fossil fuels, associated with severe environmental effects, the current research is focused on the identification of the thermoelectric potential of p-type (GeTe){sub 1−x}(Bi{sub 2}Te{sub 3}){sub x} alloys, with x values of up to 20%. Higher solubility limit of Bi{sub 2}Te{sub 3} in GeTe, than previously reported, was identified around ∼9%, extending the doping potential of GeTe by the Bi{sub 2}Te{sub 3} donor dopant, for an effective compensation of the high inherent hole concentration of GeTe toward thermoelectrically optimal values. Around the solubility limit of 9%, an electronic optimization resulted in an impressive maximal thermoelectric figure of merit, ZT, of ∼1.55 at ∼410 °C, which is one of the highest ever reported for any p-type GeTe-rich alloys. Beyond the solubility limit, a Fermi Level Pinning effect of stabilizing the Seebeck coefficient was observed in the x = 12%–17% range, leading to stabilization of the maximal ZTs over an extended temperature range; an effect that was associated with the potential of the governed highly symmetric Ge{sub 8}Bi{sub 2}Te{sub 11} and Ge{sub 4}Bi{sub 2}Te{sub 7} phases to create high valence band degeneracy with several bands and multiple hole pockets on the Fermi surface. At this compositional range, co-doping with additional dopants, creating shallow impurity levels (in contrast to the deep lying level created by Bi{sub 2}Te{sub 3}), was suggested for further electronic optimization of the thermoelectric properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Frontiers in Thermal Transport and Energy Conversion: Proceedings of a Workshop

Thermal transport and energy conversion has remained an active field for at least 200 years, with numerous opportunities for discoveries and new applications. Recently, experiments have advanced researchers’ understanding of basic physics, and how new discoveries might translate into applications in energy, materials, quantum technologies, and other areas. The National Academies convened a workshop on April 11, 2019 to identify and assess the frontier of current research in the field of thermal transport and energy conversion. Discussions involved topics related to thermal transport and quasi-particle hydrodynamics, thermal transport beyond the quasiparticle paradigm, the thermal hall effect from neutral spin excitations in frustrated quantum magnets, quantization of the thermal hall conductivity at small hall angles, and thermal spin transport, including spin-Seebeck and magnon drag effects. These topics were strategically selected with the goal of uncovering key challenges, opportunities, and issues in order to guide future efforts and investments to advance the field. This publication offers a condensed summary of the discussions and presentations from the workshop, which was unclassified and open to the public.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electrical and thermal transport through low densified copper doped PbSe for thermoelectric application

In this paper, Cu doped PbSe is successfully synthesized by solid state reaction. Theinfluence of porosity on thermal and electrical transport in Cu doped PbSe is investigated in this study. Low densified material significantly scatters the electrons as well as phonons through the high number of scattering sites (like pores, cracks, disorder, etc). As a result, the drastic reduction in thermal conductivity and electrical conductivity isnoticed. Additionally, Seebeck coefficient enhances in a low densified materials. Furthermore, Pb{sub 1-x}Cu{sub x}Se (x ∼ 0 to 0.06) has high Seebeck coefficient due to the energy filtering effect and lower charge carrier concentration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Simulating Thermoelectric Devices Using the MOOSE Framework

Thermoelectric generators (TEG) are devices that generate energy by converting heat into electricity or provide cooling via the Peltier effect. This feature of thermoelectric devices originates from the Seebeck, Peltier, Thomson, and Joule heating effects. TEGs can be applied in energy and thermal management systems such as waste heat recovery and refrigeration, respectively. Thermoelectric device design is influenced by the material selection and the device's geometry operating conditions. Therefore, predicting, verifying, and validating thermoelectric device performance using simulations tools is essential to deploying thermoelectric devices in industry. The Multiphysics Object-Oriented Simulation Environment (MOOSE) Framework is an open-source simulation tool capable of modeling simple to complex systems. In this work, we demonstrate MOOSE's thermoelectric device modeling capabilities by simulating a unicouple, module, and exhaust gas recovery system. The Seebeck, Peltier, Thomson, and Joule heating physics are implemented into MOOSE. The MOOSE thermoelectric physics were thoroughly verified and validated using published COMSOL® results and experimental data. In addition, thermoelectric modules were integrated into an exhaust gas recovery system using the MOOSE MultiApp function as a demonstration of the model's ability. The verification and validation results and exhaust gas heat recovery system showcases MOOSE's capability to model thermoelectric devices and integrate these devices into practical energy systems.

42 - ENGINEERING↗
DOE OSTI2014

Influence of substituting Sn for Sb on the thermoelectric transport properties of CoSb{sub 3}-based skutterudites

Band structure calculations that incorporate impurity effects suggest that a band resonant state may be formed in p-type CoSb{sub 3}-based skutterudites by replacing Sb atoms with Sn dopant atoms. Such resonant states have the potential to greatly improve thermoelectric energy conversion efficiency by increasing the density of states variation near the Fermi level, thereby increasing the Seebeck coefficient at a given carrier concentration. Through transport measurements of the Seebeck coefficient, electrical conductivity, thermal conductivity, and Hall coefficient, we show that a practical band resonant state is not achieved by Sn doping. Compared to undoped CoSb{sub 3}, the dimensionless figure of merit (ZT) in Sn-doped CoSb{sub 3} is enhanced slightly at high temperatures to a value of 0.2, mostly due to a reduction in thermal conductivity. The Fermi level is calculated not to reach the band resonant state induced by Sn impurity atoms within the range of Sn concentrations examined here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS 2 -based thermoelectric materials

The earth-abundant natural mineral chalcopyrite CuFeS 2 is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS 2 has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS 2 and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of the Brillouin zone near the conduction band edge of CuFeS 2 that dominate the charge transport. These electronic pockets result from nonparabolic quasilinearly dispersing bands that give rise to a linear wave vector dependent energy (E ~ k) and a carrier density dependent effective mass (m* ~ m 0 n 1/3 ). Such a strong carrier concentration dependent carrier effective mass results in the high Seebeck coefficient of CuFeS 2 compound under a large carrier density. Here, the work demonstrates that quasilinearly dispersing bands can give strongly enhanced Seebeck coefficient, and could be useful in optimizing the properties of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Enhancement of Thermoelectric Performance of n-Type PbSe by Cr Doping with Optimized Carrier Concentration

Ti, V, Cr, Nb, and Mo are found to be effective at increasing the Seebeck coefficient and power factor of n-type PbSe at temperatures below 600 K. It is found that the higher Seebeck coefficients and power factors are due to higher Hall mobility ≈1000 cm 2 V -1 s -1 at lower carrier concentration. A larger average ZT value (relevant for applications) can be obtained by an optimization of carrier concentration to ≈10 18 -10 19 cm -3 . Even though the highest room temperature power factor ≈3.3 × 10 -3 W m -1 K -2 is found in 1 at% Mo-doped PbSe, the highest ZT is achieved in Cr-doped PbSe. Combined with the lower thermal conductivity, ZT is improved to ≈0.4 at room temperature and peak ZTs of ≈1.0 are observed at ≈573 K for Pb 0.9925 Cr 0.0075 Se and ≈673 K for Pb 0.995 Cr 0.005 Se. Finally, the calculated device efficiency of Pb 0.995 Cr 0.005 Se is as high as ≈12.5% with cold side 300 K and hot side 873 K, higher than those of all the n-type PbSe materials reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High Figure of Merit in Gallium-Doped Nanostructured n-Type PbTe-xGeTe with Midgap States

PbTe-based thermoelectric materials are some of the most promising for converting heat into electricity, but their ntype versions still lag in performance the p-type ones. Here, we introduce midgap states and nanoscale precipitates using Gadoping and GeTe-alloying to considerably improve the performance of n-type PbTe. The GeTe alloying significantly enlarges the energy band gap of PbTe and subsequent Ga doping introduces special midgap states that lead to an increased density of states (DOS) effective mass and enhanced Seebeck coefficients. Moreover, the nucleated Ga 2 Te 3 nanoscale precipitates and off-center discordant Ge atoms in the PbTe matrix cause intense phonon scattering, strongly reducing the thermal conductivity (~0.65 W m -1 K -1 at 623 K). As a result, a high room-temperature thermoelectric figure of merit ZT ~ 0.59 and a peak ZT max of ~1.47 at 673 K were obtained for the Pb 0.98 Ga 0.02 Te-5%GeTe. The ZT avg value that is most relevant for devices is ~1.27 from 400 to 773 K, the highest recorded value for n-type PbTe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

The effective mass is a convenient descriptor of the electronic band structure used to characterize the density of states and electron transport based on a free electron model. While effective mass is an excellent first-order descriptor in real systems, the exact value can have several definitions, each of which describe a different aspect of electron transport. Here we use Boltzmann transport calculations applied to ab initio band structures to extract a density-of-states effective mass from the Seebeck Coefficient and an inertial mass from the electrical conductivity to characterize the band structure irrespective of the exact scattering mechanism. We identify a Fermi Surface Complexity Factor: N* v K* from the ratio of these two masses, which in simple cases depends on the number of Fermi surface pockets (N* v ) and their anisotropy K*, both of which are beneficial to high thermoelectric performance as exemplified by the high values found in PbTe. The Fermi Surface Complexity factor can be used in high-throughput search of promising thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Superconducting and magneto-transport properties of BiS{sub 2} based superconductor PrO{sub 1-x}F{sub x}BiS{sub 2} (x = 0 to 0.9)

We report superconducting properties of PrO{sub 1-x}F{sub x}BiS{sub 2} compounds, synthesized by the vacuum encapsulation technique. The synthesized PrO{sub 1-x}F{sub x}BiS{sub 2} (x = 0.1, 0.3, 0.5, 0.7, and 0.9) samples are crystallized in a tetragonal P4/nmm space group. Both transport and DC magnetic susceptibility measurements showed bulk superconductivity below 4 K. The maximum T{sub c} is obtained for x = 0.7 sample. Under applied magnetic field, both T{sub c}{sup onset} and T{sub c} (ρ = 0) decrease to lower temperatures. We estimated highest upper critical field [H{sub c2}(0)] for PrO{sub 0.3}F{sub 0.7}BiS{sub 2} sample to be above 4 T (Tesla). The thermally activated flux flow activation energy (U{sub 0}) is estimated 54.63 meV in 0.05 T field for PrO{sub 0.3}F{sub 0.7}BiS{sub 2} sample. Hall measurement results showed that electron charge carriers are the dominating ones in these compounds. Thermoelectric effects (Thermal conductivity and Seebeck coefficient) data suggest strong electron-electron correlations in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic structure and thermoelectric properties of pnictogen-substituted ASn{sub 1.5}Te{sub 1.5} (A = Co, Rh, Ir) skutterudites

Substituting group 14 and 16 elements on the pnictogen site in the skutterudite structure yields a class of valence-precise ternary AX{sub 1.5}Y{sub 1.5} compounds (A = Co, Rh, Ir, X = Sn, Ge, and Y = S, Se, Te), in which X and Y form an ordered sub-structure. Compared with unfilled binary skutterudites, pnictogen-substituted phases exhibit extremely low lattice thermal conductivity due to increased structural complexity. Here, we investigate the role of the transition metal species in determining the electronic structure and transport properties of ASn{sub 1.5}Te{sub 1.5} compounds with A = Co, Rh, Ir. Density functional calculations using fully ordered structures reveal semiconducting behavior in all three compounds, with the band gap varying from 0.2 to 0.45 eV. In CoSn{sub 1.5}Te{sub 1.5}, the electronic density of states near the gap is significantly higher than for A = Ir or Rh, leading to higher effective masses and higher Seebeck coefficients. Experimentally, Ir and Rh samples exhibit relatively large p-type carrier concentrations and degenerate semiconducting behavior. In contrast, CoSn{sub 1.5}Te{sub 1.5} shows mixed conduction, with n-type carriers dominating the Seebeck coefficient and light, high mobility holes dominating the Hall coefficient. zT values of up to 0.35 were obtained, and further improvement is expected upon optimization of the carrier concentration or with n-type doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Enhanced room temperature electronic and thermoelectric properties of the dilute bismuthide InGaBiAs

We report room temperature electronic and thermoelectric properties of Si-doped In{sub 0.52}Ga{sub 0.48}Bi{sub y}As{sub 1-y} with varying Bi concentrations. These films were grown epitaxially on a semi-insulating InP substrate by molecular beam epitaxy. We show that low Bi concentrations are optimal in improving the conductivity, Seebeck coefficient, and thermoelectric power factor, possibly due to the surfactant effects of bismuth. We observed a reduction in thermal conductivity with increasing Bi concentration, which is expected because of alloy scattering. We report a peak ZT of 0.23 at 300 K.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Calculation of Nonlinear Thermoelectric Coefficients of InAs1-xSbx Using Monte Carlo Method

It was found that the nonlinear Peltier effect could take place and increase the cooling power density when a lightly doped thermoelectric material is under a large electrical field. This effect is due to the Seebeck coefficient enhancement from an electron distribution far from equilibrium. In the nonequilibrium transport regime, the solution of the Boltzmann transport equation in the relaxation-time approximation ceases to apply. The Monte Carlo method, on the other hand, proves to be a capable tool for simulation of semiconductor devices at small scales as well as thermoelectric effects with local nonequilibrium charge distribution. InAs1-xSb is a favorable thermoelectric material for nonlinear operation owing to its high mobility inherited from the binary compounds InSb and InAs. In this work we report simulation results on the nonlinear Peltier power of InAs1-xSb at low doping levels, at room temperature and at low temperatures. The thermoelectric power factor in nonlinear operation is compared with the maximum value that can be achieved with optimal doping in the linear transport regime.

Sadeghian, RB↗
DOE OSTI2023

Vortical effects in chiral band structures

The chiral vortical effect is a chiral anomaly-induced transport phenomenon characterized by an axial current in a uniformly rotating chiral fluid. It is well understood for Weyl fermions in high energy physics, but its realization in condensed matter band structures, including those of Weyl semimetals, has been controversial. In this work, we develop the Kubo response theory for electrons in a general band structure subject to space- and time-dependent rotation or vorticity relative to the background lattice. For continuum Hamiltonians, we recover the chiral vortical effect in the static limit and the transport or uniform limit when the fluid, strictly, is not a Fermi liquid. In the transport limit of a Fermi liquid, we describe an effect that we dub the gyrotropic vortical effect. The latter is governed by Berry curvature of the occupied bands while the former contains an additional contribution from the magnetic moment of electrons on the Fermi surface. The two vortical effects can be understood as kinematic analogs of the well-known chiral and gyrotropic magnetic effects in chiral band structures. As a result, we address recent controversies in the field and conclude by describing device geometries that exploit Ohmic or Seebeck transport to drive the vortical effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Electronic structure and thermoelectric properties of nanostructured EuTi{sub 1-x}Nb{sub x}O{sub 3-{delta}} (x = 0.00; 0.02)

The thermoelectric properties of polycrystalline nanostructured EuTiO{sub 3-{delta}} samples are improved by a substitution of 2% Nb for Ti. The figure of merit (ZT) was measured to reach ZT(EuTi{sub 0.98}Nb{sub 0.02}O{sub 3-{delta}}) Almost-Equal-To 0.4 at T= 1040 K while ZT(EuTiO{sub 3-{delta}}) Almost-Equal-To 0.3 at the same temperature. X-ray photoelectron spectra reveal that the in-gap states at the Fermi level are more pronounced for the Nb-substituted samples, resulting in an improved power factor. The valence band peak below the Fermi level is sharply shaped, therefore fulfilling the condition for a large Seebeck coefficient. The specific porosity of the samples reduces the lattice thermal conductivity with a minor effect on the electron transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of germanium nano-inclusions on the thermoelectric power factor of bulk bismuth telluride alloy

Nanocomposite thermoelectric compound of bismuth telluride (Bi{sub 2}Te{sub 3}) with 5 at. % germanium nano-inclusions was prepared via mechanically alloying and sintering techniques. The influence of Ge nano-inclusions and long duration annealing on the thermoelectric properties of nanostructured Bi{sub 2}Te{sub 3} were investigated. It was found that annealing has significant effect on the carrier concentration, Seebeck coefficient, and the power factor of the thermoelectric compound. The systematic heat treatment also reduced the density of donor type defects thereby decreasing the electron concentration. While the as-pressed nanocomposite materials showed n-type properties, it was observed that with the increase of annealing time, the nanocomposite gradually transformed to an abundantly hole-dominated (p-type) sample. The long duration annealing (∼500 h) resulted in a significantly enhanced electrical conductivity pertaining to the augmentation in the density and the structural properties of the sample. Therefore, a simultaneous enhancement in both electrical and Seebeck coefficient characteristics resulted in a remarkable increase in the thermoelectric power factor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Proton irradiation effect on thermoelectric properties of nanostructured n-type half-Heusler Hf 0.25 Zr 0.75 NiSn 0.99 Sb 0.01

Here, thermoelectric properties of nanostructured half-Heusler Hf 0.25 Zr 0.75 NiSn 0.99 Sb 0.01 were characterized before and after 2.5 MeV proton irradiation. A unique high-sensitivity scanning thermal microprobe was used to simultaneously map the irradiation effect on thermal conductivity and Seebeck coefficient with spatial resolution less than 2 μm. The thermal conductivity profile along the depth from the irradiated surface reflects excellent agreement with the irradiation-induced damage profile from simulation. The Seebeck coefficient was unaffected while both electrical and thermal conductivities decreased by 24%, resulting in no change in thermoelectric figure of merit ZT. Reductions in thermal and electrical conductivities are attributed to irradiation-induced defects that act as scattering sources for phonons and charge carriers.

36 MATERIALS SCIENCE↗