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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

High Thermoelectric Performance through Crystal Symmetry Enhancement in Triply Doped Diamondoid Compound Cu 2 SnSe 3

The presence of high crystallographic symmetry and nanoscale defects are favorable for thermoelectrics. With proper electronic structures, a highly symmetric crystal tends to possess multiple carrier channels and promote electrical conductivity without sacrificing Seebeck coefficient. In addition, nanoscale defects can effectively scatter acoustic phonons to suppress thermal conductivity. Here, we report that the triple doping of Cu 2 SnSe 3 leads to a high ZT value of 1.6 at 823 K for Cu 1.85 Ag 0.15 (Sn 0.88 Ga 0.1 Na 0.02 )Se 3 , and a decent average ZT (ZT ave ) value of 0.7 is also achieved for Cu 1.85 Ag 0.15 (Sn 0.93 Mg 0.06 Na 0.01 )Se 3 from 475 to 823 K. Our study reveals: (1) Ag doping on Cu sites generates numerous point defects and greatly decreases lattice thermal conductivity. (2) Doping Mg or Ga converts the monoclinic Cu 2 SnSe 3 into a cubic structure. This symmetry enhancing leads to increase in the effective mass from 0.8 m e to 2.6 m e (m e , free electron mass) and the power factor from 4.3 μW/cm –1 K –2 for Cu 2 SnSe 3 to 11.6 μW/cm –1 K –2 . (3) Na doping creates dense dislocation arrays and nanoprecipitates, which strengthens the phonon scattering. (4) Pair distribution function analysis shows localized symmetry breakdwon in the cubic Cu 1.85 Ag 0.15 (Sn 0.88 Ga 0.1 Na 0.02 )Se 3 . Furthermore, the present work provides a standpoint to design promising thermoelectric materials by synergistically manipulating crystal symmetry and nanoscale defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lactone Backbone Density in Rigid Electron-Deficient Semiconducting Polymers Enabling High n-type Organic Thermoelectric Performance

We report three lactone-based rigid semiconducting polymers were designed to overcome major limitations in the development of n-type organic thermoelectrics, namely electrical conductivity and air stability. Experimental and theoretical investigations demonstrated that increasing the lactone group density by increasing the benzene content from 0% benzene (P-0), to 50% (P-50), and 75% (P-75) resulted in progressively larger electron affinities (up to 4.37 eV), suggesting a more favorable doping process, when employing (N-DMBI) as the dopant. Larger polaron delocalization was also evident, due to the more planarized conformation, which is proposed to lead to a lower hopping energy barrier. As a consequence, the electrical conductivity increased by three orders of magnitude, to achieve values of up to 12 S/cm and Power factors of 13.2 μWm -1 K -2 were thereby enabled. These findings present new insights into material design guidelines for the future development of air stable n-type organic thermoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Correlating conductivity and Seebeck coefficient to doping within crystalline and amorphous domains in poly(3-(methoxyethoxyethoxy)thiophene)

Molecular doping of conjugated polymers (CPs) plays a vital role in optimizing organic electronic and energy applications. For the case of organic thermoelectrics, it is commonly believed that doping CPs with a strong dopant could result in higher conductivity (σ) and thus better power factor (PF). Herein, by investigating thermoelectric performance of a polar side-chain bearing CP, poly(3- (methoxyethoxyethoxy)thiophene) (P3MEET), vapor doped with fluorinatedderivative of tetracyanoquinodimethane FnTCNQ (n = 1, 2, 4), we show that using strong dopants can in fact have detrimental effects on the thermoelectric performance of CPs. Despite possessing higher electron affinity, doping P3MEET with F4TCNQ only results in a σ (27.0 S/cm) comparable to samples doped with other two weaker dopants F2TCNQ and F1TCNQ (26.4 and 20.1 S/cm). Interestingly, F4TCNQ-doped samples display a marked reduction in the Seebeck coefficient (α) compared to F1TCNQ- and F2TCNQ-doped samples from 42 to 13 μV/ K, leading to an undesirable suppression of the PF. Additionally, structural characterizations coupled with Kang-Snyder modeling of the α–σ relation show that the reduction of α in F4TCNQ-doped P3MEET samples originates from the generation of low mobility carrier within P3MEET's amorphous domain. Our results demonstrate that factors such as dopant distribution and doping efficiency within the crystalline and amorphous domains of CPs should play a crucial role in advancing rational design for organic thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

MnP Films with Desired Magnetic, Magnetocaloric, and Thermoelectric Properties for a Perspective Magneto-Thermo-Electric Cooling Device

A new magneto-thermo-electric cooling device (MTECD) comprising a central magnetocaloric (MC) material (e.g., Gd) sandwiched by two thermoelectric (TE) materials (e.g., MnP) is proposed. The presence of the TE materials in the MTECD guides the heat flow direction and enhances heat pulsation. Here in this case, the usage of a ferromagnetic TE material that combines large TE with small MC properties within a similar temperature region can enhance the magnetic flux density and heat exchange efficiency. Herein, it is shown that MnP nanorod-structured films with desired magnetic, MC, and TE properties are very promising for use in MTECDs. The films are grown on Si substrates at 300, 400, and 500 °C using molecular beam epitaxy. The 400 °C sample shows a desired TE and MC combination. A large power factor of 24.06 μW m -1 K -2 is achieved at room temperature. In this temperature region, the film exhibits a small MC effect (-ΔS M ≈0.64 J kg -1 K and ΔT ad ≈0.3 K at μ 0 H = 2 T) but ferromagnetism that gives rise to the enhanced MC effect of the central MC material. These properties can enable the MTECD to operate at high frequency.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-service battery energy storage system optimization and control

Battery energy storage systems (BESS) have become fundamental part of modern power systems due to their capability to provide multiple grid services. As the renewable penetration increases, BESS procurement is also expected to increase where it is envisioned to play a systematic and strategical role in power systems planning and operation. Hence, in this paper we present a multiple grid service procurement and operation for BESS - ranging from energy arbitrage, reserve/regulation services, power factor correction, and demand management. The proposed framework considers an optimal multi-temporal dimension, designed to be operable for both planning and real-time operation. Moreover, non-linearity inherent to BESS services and uncertainty associated to market forecasts variables are addressed using techniques such as polyhedral norms and robust optimization approaches. Here, the developed model is tested using a utility-scaled BESS and the obtained results show the effectiveness of the systematic BESS multi-service planning and operation approach.

25 ENERGY STORAGE↗
DOE OSTI2021

A record high average ZT over a wide temperature range in a Single-layer Sb 2 Si 2 Te 6

Conversion of waste heat into usable energy requires development of thermoelectric materials with high efficiency in a wide temperature range. Here, using first principles theory and Boltzmann transport theory, we show that the thermoelectric performance of the p-type single-layer Sb 2 Si 2 Te 6 has a high figure of merit ZT of 2.62 at 900 K and a record high average ZT of ~1.93 (corresponding the conversion efficiency of ~23.2%) in the temperature range of 300-900 K. These values are significantly higher than the recently measured average ZT of ~0.57 in the temperature range of 310–823 K [Luo et al., Joule 4, 159–175 (2020)] in layered bulk Sb 2 Si 2 Te 6 . We attribute the large enhancement of ZT in the single layer material to the increase in the thermoelectric power factor resulting from the complex Fermi surface. Our work reveals the great potential of a single-layer Sb 2 Si 2 Te 6 for wide-temperature-range thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cost-efficient copper-nickel alloy for active cooling applications

It is recently proposed that active (Peltier) and passive (conductive) cooling could be combined to design highly-efficient thermal conductors as active heat sinks. Here we study the potential of low-cost copper-nickel alloys for active cooling applications. We show that for this application, copper-nickel alloys prepared using industrial-grade powders to lower the manufacturing cost, are as good as copper-nickel alloys made out of high purity metals. Furthermore, directed energy deposition, a type of additive manufacturing, can produce copper-nickel alloys which have about 10 percent lower thermoelectric power factor compared to mechanical-alloying methods but have larger thermal conductivity values, hence, possessing similar effective thermal conductivity values, reaching 403 W m -1 K -1 at 390K. Much larger values are expected at higher temperatures. The usage of additive manufacturing enables complex geometries and large-scale production.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of aluminum content on thermoelectric performance of Al x CoCrFeNi high-entropy alloys

Introducing a non-regular distribution in the mass and bonding by including distinctly different elements can reduce the phonon transport even within structurally well-ordered materials. These distributions are a quality of all high-entropy alloys (HEAs), however the inclusion of aluminum in Al x CoCrFeNi is particularly impactful due to the large mismatch in atomic mass with other components. The resultant low phonon conductivity is a requirement for high thermoelectric performance, motivating the investigation of the effects of Al content on phonon transport as well as other thermoelectric properties. This work examines the phonon and electron transport and thermoelectric conversion properties with various Al contents (0 ≤ x Al ≤ 2) in this Cantor alloy using first-principles calculations, molecular dynamics, and semi-classical Boltzmann transport theory. The calculated phonon density of states and thermoelectric properties present reasonable agreements with experiments, including neutron scattering. A large reduction of phonon conductivity (k L ) is observed even with low x Al s, which we attribute to effective phonon scatterings by the large mass mismatch. However, its temperature dependence is not significant, demonstrating a minor contribution of interphonon scattering. In contrast, electrical conductivity (σ) and Seebeck coefficient (S) increase with temperature at higher x Al s with body-centered cubic structures. Therefore, the thermoelectric figure of merit (ZT) of Al x CoCrFeNi HEAs is enhanced by increasing the Al content mainly due to the increase of the thermoelectric power factor (σS 2 ) at high temperatures, while at low temperatures the phonon-scattering enhancement by mass mismatch is also important.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of poly(3,4-ethylenedioxythuophene) derivatives using three-armed conjugated cross-linker and its thermoelectric properties

Conducting polymer based thermoelectric systems are very effective at harvesting electricity from waste heat with low-temperature gradients relative to environmental temperature. However, although various studies concerning the doping effect exist, there are insufficient reports on the effect of the change in polymer chain structure on the thermoelectric properties. Here we demonstrate different poly(3,4-ethylenedioxythiophene) (PEDOT)-derivative chain structures (such as linear, two-dimensional, co-polymer), by varying the amount of three-armed conjugated cross-linker (1,3,5-tri(2-thienyl)-benzene (TTB)). Further, at a small amount of TTB addition (until 0.5 mM), the electrochemical charge transport of the PEDOT films increased without shift of the UV–Vis absorbing property. However, from higher than 0.5 mM TTB, electrochemical charge transport decreased with blue shift of the UV–Vis absorbing curve. Moreover, the power factor of the PEDOT-derivative films without TTB to a small amount of TTB (0.5 mM) was improved from (27.03 to 49.43) µWm -1 K -2 , and at higher than 0.5 mM TTB concentration, was diminished, respectively, because a small amount of TTB enhanced the π–π interaction of the polymer chains without disrupting the conjugation, while excess TTB molecules blocked conjugation of the polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transport properties and thermal behavior of YbMnSb 2 semimetal above room temperature

Single crystals of ytterbium manganese diantimonide, YbMnSb 2 have been grown from a high-temperature reaction of the elements, employing molten Sb as self-flux. This phase crystallizes in the tetragonal centrosymmetric space group P4/nmm (No. 129) and adopts the ZrCuSiAs structure type. Here, the structure consists of Sb-based square nets and PbO-type layers formed by fused [MnSb 4/4 ] tetrahedra. YbMnSb 2 is stable under ambient atmosphere and incongruently melts at a temperature of ca. 1120 K. In the temperature range from 300 K to 450 K, the electrical resistivity of the as-grown single-crystalline material is as low as 3.2 mΩ cm, while its thermopower is as high as 180 μV/K. As such, YbMnSb 2 shows promise for thermoelectric applications in the mid-temperature region, with an estimated power factor of 0.85–0.95 mW/(m K 2 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Colossal phonon drag enhanced thermopower in lightly doped diamond

Diamond is one of the most studied materials because of its unique combination of remarkable electrical, mechanical, thermal and optical properties. Using a fully self-consistent ab initio theory of coupled electron-phonon transport, we reveal another striking behavior: a huge drag enhancement of the thermopower of lightly doped diamond. Thermopower values of around 100,000 μV K –1 are found at 100 K, significantly exceeding the highest previously measured value in the correlated metal FeSb 2 , and occurring at much higher temperatures. The enormous thermopower in diamond arises primarily from exceptionally weak anharmonic phonon decay around and below 100 K that facilitates efficient momentum exchange between charge carriers and phonons through electron-phonon interactions. Exceedingly large thermoelectric power factors are also identified. Furthermore, this work gives insights into the physics of the coupled electron-phonon system in solids and advances our understanding of thermoelectric transport in the regime of strong drag.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Large non-saturating Nernst thermopower and magnetoresistance in compensated semimetal ScSb

Today, high-performance thermoelectric and thermomagnetic materials operating in the low-temperature regime, particularly below the boiling point of liquid nitrogen remain scarce. Most thermomagnetic materials reported to date exhibit a strong Nernst signal along specific crystallographic directions in their single-crystal form. However, their performance typically degrades significantly in the polycrystalline form. Here, we report an improved Nernst thermopower of ~ 128 μV/K at 30 K and 14 T in polycrystalline compensated semimetal ScSb, in comparison to that was observed in single crystal ScSb previously. The magnetic field dependence of Nernst thermopower shows a linear and non-saturating behavior up to 14 T. The maximum Nernst power factor reaches to ~ 240 x 10 -4 W m −1 K −2 and Nernst figure of merit reaches to ~ 11 x 10 -4 K −1 . Polycrystalline ScSb also shows a large non-saturating magnetoresistance of ~ 940% at 2 K and 14 T. These enhanced properties originate from better electron–hole compensation, as revealed by Hall resistivity measurements. In conclusion, the cubic symmetry and absence of anisotropy in ScSb allow its polycrystalline form to achieve similar enhanced thermomagnetic and electromagnetic performance comparable to that of the single crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

New precious metal containing normal spinels: LiRhRu 1-x Ir x O 4 , LiFeIr 1-x Ru x O 4 , and LiCoIr 1-x Ru x O 4

Large spin-orbit-coupled cations in geometrically frustrated crystal structures have the most suitable setting for exploring novel exotic states of matter. Spinel oxides (AM 2 O 4 ) are well-known examples of geometrically frustrated systems. In this study, we report for the first time the synthesis of compositions LiRhRu 1-x Ir x O 4 (x = 0–0.5), LiFeIr 1-x Ru x O 4 (x = 0–0.5), and LiCoIr 1-x Ru x O 4 (x = 0–0.3) containing precious metal cations on edge-sharing octahedral M-sites, and systematically investigate their magnetic and electrical properties. 57 Fe Mössbauer spectroscopy revealed that iron is trivalent in all LiFeIr 1-x Ru x O 4 solid solutions. Magnetic measurements indicate deviations from theoretical spin-only magnetic moment values, indicating the influence of spin-orbit coupling owing to the presence of 4d and 5d block elements. The LiFeIr 1-x Ru x O 4 series shows spin-glass-like freezing behavior with T g ≈ 20 K, and a small frustration index (f ≈ 1-2), indicating that the frustration originates from site disorder. LiRhRu 1-x Ir x O 4 and LiCoIr 1-x Ru x O 4 exhibit strongly geometrically frustrated magnetism. Electrical resistivity measurements as a function of temperature indicate that all phases are semiconducting. Seebeck coefficient measurements show that LiRhRu 1-x Ir x O 4 and LiFeIr 1-x Ru x O 4 are p-type semiconductors with holes as the major charge carriers. A sign reversal of the Seebeck coefficient indicates both holes and electrons as carriers for LiCoIr 1-x RuxO 4 (x = 0–0.2), but only holes as major carriers for x = 0.3. Here, the Seebeck coefficient and power factor increase drastically in the LiRhRu 1-x Ir x O 4 solid solution with Ir substitution, reaching a maximum of ≈ +125 μV/K and ≈2.3×10 -6 W/mK 2 at ∼650 K for x = 0.5.

Charge carriers↗
DOE OSTI2021

Understanding and design of spin-driven thermoelectrics

While progress in thermoelectric materials based on the engineering of electronic and phononic characteristics is reaching a plateau, the addition of the spin degree of freedom has the potential to open a new landscape for alternative thermoelectric materials. Here, we present the concepts, current understanding, and guidelines for designing spin-driven thermoelectrics. We show that the interplay between the spin and heat currents in entropy transport via charge carriers can offer a path to enhance the electronic thermopower. The classical antiferromagnetic semiconductor manganese telluride (MnTe) is chosen as the case study due to its significant spin-mediated thermoelectric properties. We show that, although the spin-disorder scattering reduces the carrier mobility in magnetic materials, spin entropy, magnon, and paramagnon carrier drags can dominate and significantly enhance the thermoelectric power factor, and hence zT. Finally, several guidelines are drawn based on the current understanding for designing high-performance spin-driven thermoelectric materials.

42 ENGINEERING↗
DOE OSTI2023

Tuning counterion chemistry to reduce carrier localization in doped semiconducting carbon nanotube networks

Understanding and controlling the impact that electrostatic interactions have on the transport of injected charge carriers is important for the utilization of pi-conjugated semiconductors in opto-electronic applications. Here, we explore the impact of dopant chemical and electronic structure on the doping efficacy and charge carrier transport in semiconducting single-walled carbon nanotube (s-SWCNT) networks using molecular charge-transfer dopants based on functionalized icosahedral dodecaborane (DDB) clusters. Calculations indicate that localization of electron density on the DDB core reduces the coulombic interactions that contribute to hole localization in the s-SWCNTs, thereby improving charge carrier transport. The enhanced delocalization produces an increase in the electrical conductivity and thermopower at lower charge carrier densities, yielding enhanced thermoelectric transport and a thermoelectric power factor that surpasses the previous best in class for enriched s-SWCNT thin-film networks. This strategy can be applied broadly across pi-conjugated semiconductors to tune and enhance performance in a variety of energy harvesting devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ultralow Thermal Conductivity and Thermoelectric Properties of Rb 2 Bi 8 Se 13

Complex bismuth chalcogenides are narrow band gap semiconductors with intrinsic low thermal conductivity, which exhibit high potential as highly efficient thermoelectric materials. Here, we assess the basic thermoelectric properties of polycrystalline Rb 2 Bi 8 Se 13 in the temperature range 300-823 K as well as performance-optimizing strategies. We find that the as-made bulk samples are single phase with the monoclinic crystal structure (P2 1 /m) and crystallize in layer morphology. The pristine sample exhibits an exceedingly low lattice thermal conductivity of 0.6- 0.46 W·m -1 ·K -1 at 300-823 K, which derives from strong lattice anharmonicity, large Grüneisen parameters, and low phonon velocities induced by the complex crystal structure with heavy atom Bi and a large unit cell. Here, the Cl doping successfully enhances the carrier concentration in Rb 2 Bi 8 Se 13 with a negligible impact on the electronic band structure, displaying common doping behaviors. Se vacancy, on the contrary, leads to n-type doping and enhances the effective mass and power factors more significantly. Consequently, a maximum ZT of ~0.75 at 823 K for the 0.3% Se-vacancy-doped sample is obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Complex Dirac-like Electronic Structure in Atomic Site-Ordered Rh 3 In 3.4 Ge 3.6

We report the synthesis via an indium flux method of a novel single-crystalline compound Rh 3 In 3.4 Ge 3.6 that belongs to the cubic Ir 3 Ge 7 structure type. In Rh 3 In 3.4 Ge 3.6 , the In and Ge atoms preferentially occupy, respectively, the 12d and 16f sites of the Im3¯m space group, thus creating a colored variant of the Ir 3 Ge 7 structure. Like the other compounds of the Ir 3 Ge 7 family, Rh 3 In 3.4 Ge 3.6 shows potential as a thermoelectric, displaying a relatively large power factor, PF ~ 2 mW/cm K 2 , at a temperature T ~ 225 K, albeit showing a modest figure of merit, ZT = 8 x 10 -4 , because of the lack of a finite band gap. These figures might improve through a use of chemical substitution strategies to achieve band gap opening. Remarkably, electronic band structure calculations reveal that this compound displays a complex Dirac-like electronic structure relatively close to the Fermi level. The electronic structure is composed of several Dirac type-I and type-II nodes, and even Dirac type-III nodes that result from the touching between a flat band and a linearly dispersing band. Here, this rich Dirac-like electronic dispersion suggests the possibility to observe experimentally Dirac type-III nodes and study their role in the physical properties of Rh 3 In 3.4 Ge 3.6 and related Ir 3 Ge 7 -type materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Observation of Anomalously High Seebeck Coefficients in the Family of Zintl Phase Semiconductors Ca 10 RE CdSb 9 ( RE = Rare-Earth Metal)

This work reports the synthesis, structure and thermoelectric transport properties of the hole-dominated semiconductors with a general formula Ca 10 RECdSb 9 (RE = Y, Ce, Nd, Sm, and Lu). These materials feature unexpectedly high Seebeck coeffi-cients, up to 650 µV/K at 600 K, and electrical resistivities on the order of 1–1000 mΩ·cm, which is an indication of a degen-erate semiconducting state. For example, the Seebeck coeffi-cient observed in Ca 10 NdCdSb 9 (309 µV/K at 600 K) is accom-panied by low and metallic-like electrical resistivity (6 mΩ·cm) and a carrier concentration n = 4.68×10 20 cm –3 . The calculated power factor PF in Ca 10 NdCdSb 9 is 0.88 µW/cm·K 2 at 300 K, and calculations based on the single parabolic band model indi-cate that an optimum PF opt of 1.68 μW/cm·K 2 can be achieved at that temperature for a carrier concentration n opt = 6.62 × 10 19 cm –3 . Here, the estimated thermoelectric figure of merit zT in this material, when properly tuned is expected to surpass zT = 1 at 600 K.

36 MATERIALS SCIENCE↗