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DOE OSTI2020

Advances in Atomic Layer Deposition (ALD) Nanolaminate Synthesis of Thermoelectric Films in Porous Templates for Improved Seebeck Coefficient

Thermoelectrics is a green renewable energy technology which can significantly contribute to power generation due to its potential in generating electricity out of waste heat. The main challenge for the development of thermoelectrics is its low conversion efficiency. One key strategy to improve conversion efficiency is reducing the thermal conductivity of thermoelectric materials. In this paper, the state-of-the-art progresses made in improving thermoelectric materials are reviewed and discussed, focusing on phononic engineering via applying porous templates and ALD deposited nanolaminates structure. The effect of nanolaminates structure and porous templates on Seebeck coefficient, electrical conductivity and thermal conductivity, and hence in figure of merit zT of different types of materials system, including PnCs, lead chalcogenide-based nanostructured films on planar and porous templates, ZnO-based superlattice, and hybrid organic-inorganic superlattices, will be reviewed and discussed.

36 MATERIALS SCIENCE↗

NASA NTRS2009

Mo(3)Sb(7-x)Te(x) for Thermoelectric Power Generation

Compounds having compositions of Mo(3)Sb(7-x)Te(x) (where x = 1.5 or 1.6) have been investigated as candidate thermoelectric materials. These compounds are members of a class of semiconductors that includes previously known thermoelectric materials. All of these compounds have complex crystalline and electronic structures. Through selection of chemical compositions and processing conditions, it may be possible to alter the structures to enhance or optimize thermoelectric properties.

Snyder, G. Jeffrey↗

NASA NTRS2013

Nickel-Graphite Composite Compliant Interface and/or Hot Shoe Material

Next-generation high-temperature thermoelectric-power-generating devices will employ segmented architectures and will have to reliably withstand thermally induced mechanical stresses produced during component fabrication, device assembly, and operation. Thermoelectric materials have typically poor mechanical strength, exhibit brittle behavior, and possess a wide range of coefficient of thermal expansion (CTE) values. As a result, the direct bonding at elevated temperatures of these materials to each other to produce segmented leg components is difficult, and often results in localized microcracking at interfaces and mec hanical failure due to the stresses that arise from the CTE mismatch between the various materials. Even in the absence of full mechanical failure, degraded interfaces can lead to increased electrical and thermal resistances, which adversely impact conversion efficiency and power output. The proposed solution is the insertion of a mechanically compliant layer, with high electrical and thermal conductivity, between the low- and high-temperature segments to relieve thermomechanical stresses during device fabrication and operation. This composite material can be used as a stress-relieving layer between the thermoelectric segments and/or between a thermoelectric segment and a hot- or cold-side interconnect material. The material also can be used as a compliant hot shoe. Nickel-coated graphite powders were hot-pressed to form a nickel-graphite composite material. A freestanding thermoelectric segmented leg was fabricated by brazing the compliant pad layer between the high-temperature p- Zintl and low-temperature p-SKD TE segments using Cu-Ag braze foils. The segmented leg stack was heated in vacuum under a compressive load to achieve bonding. The novelty of the innovation is the use of composite material that re duces the thermomechanical stresses en - countered in the construction of high-efficiency, high-temperature therm - o-electric devices. The compliant pad enables the bonding of dissimilar thermoelectric materials while maintaining the desired electrical and thermal properties essential for efficient device operation. The modulus, CTE, electrical, and thermal conductances of the composite can be controlled by varying the ratio of nickel to graphite.

Firdosy, Samad A.↗

DOE OSTI2024

Thermoelectric properties of SnSe and SnSe 2 single crystals

Thermoelectric materials can serve for conversion between thermal and electrical energy. In the search for new thermoelectric materials, layered SnSe and SnSe 2 are promising candidates. Here we have successfully synthesized SnSe and SnSe 2 single crystals by the modified Bridgman method and studied their thermoelectric properties: thermopower (S), thermal conductivity (κ), and electrical conductivity (σ) in the temperature range between 2 K and 400 K, which are absent in the literature. In particular, the kink observed in the thermopower corresponds to the metallic-nonmetallic crossover temperature for both SnSe and SnSe 2 , reflecting their inherent electronic nature. Compared to SnSe 2 above 100 K, we find that SnSe exhibits higher electrical conductivity, higher thermopower, and lower thermal conductivity, thus resulting in the higher figure of merit. Hall effect measurements reveal that the Hall mobility in SnSe is an order higher than that in SnSe 2 , advancing its thermoelectric performance. These experimental results are supported by first principles calculations, which indicate that the inequivalent Sn-Se bonding lengths help improve the figure of merit of SnSe.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Thermal Conductivity of Zn(sub 4-x)Cd (sub x)Sb(sub 3) Solid Solutions

B-Zn(sub 4-x)Cd(sub x)Sb(sub 3) was recently identified at the Jet Propulsion Laboratory as a new high performance p-type thermoelectric material with a maximum dimensionless thermoelectric figure of merit ZT of 1.4 at a temperature of 673K.

Thermal Conductivity thermoelectric material↗

DOE OSTI2021

Ultralow Thermal Conductivity, Multiband Electronic Structure and High Thermoelectric Figure of Merit in TlCuSe

The entanglement of lattice thermal conductivity, electrical conductivity, and Seebeck coefficient complicates the process of optimizing thermoelectric performance in most thermoelectric materials. Semiconductors with ultralow lattice thermal conductivities and high power factors at the same time are scarce but fundamentally interesting and practically important for energy conversion. In this work, an intrinsic p-type semiconductor TlCuSe that has an intrinsically ultralow thermal conductivity (0.25 W m -1 K -1 ), a high power factor (11.6 μ W cm -1 K -2 ), and a high figure of merit, ZT (1.9) at 643 K is described. The weak chemical bonds, originating from the filled antibonding orbitals p-d* within the edge-sharing CuSe 4 tetrahedra and long Tl-Se bonds in the PbClF-type structure, in conjunction with the large atomic mass of Tl lead to an ultralow sound velocity. Strong anharmonicity, coming from Tl + lone-pair electrons, boosts phonon-phonon scattering rates and further suppresses lattice thermal conductivity. The multiband character of the valence band structure contributing to power factor enhancement benefits from the lone-pair electrons of Tl + as well, which modify the orbital character of the valence bands, and pushes the valence band maximum off the Gamma-point, increasing the band degeneracy. The results provide new insight on the rational design of thermoelectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Rapid Solidification Effects in Additively Manufactured Si and SiGe Compositions

SiGe alloys have a proven track record as robust high-temperature thermoelectric materials, powering NASA missions like SNAP-10A, LES-9, and Voyager 1 and 2. Enhancing thermoelectric efficiency hinges on minimizing thermal conductivity while preserving electrical conductivity. Rapid solidification via LPBF can generate microstructural features such as subgrain cellular boundaries and twinning, which may help reduce thermal conductivity while preserving semiconducting behavior. Here, this study investigates the potential of laser powder bed fusion (LPBF) additive manufacturing to fabricate nanostructured Si and SiGe thermoelectric materials. High cooling rates (10 5 to 10 7 K/s) rates inherent to the LPBF process are conducive to forming such nanostructures. Moreover, this fabrication technique could also be suitable for fabricating complex geometries needed to achieve improved device level performance. Process mapping of commercial Si powder with irregular morphology was first performed to understand the LPBF processing behavior of this semiconductor material. Subsequent studies included in-house synthesized B-doped (p-type) Si7 8 Ge 22 spherical powder that was produced via ultrasonic atomization. Scan strategies involved multiple laser exposures to mitigate solidification cracking: a high density of >98% was achieved, but solidification cracking could not be fully eliminated. Subsequently, a high electrical resistivity (i.e., low conductivity) was observed, but the measured Seebeck coefficient, ∼230 μV/K @ 500 °C, proved that good semiconductor material was being fabricated. A subgrain cellular structure (5–10 μm) was observed as defined by Ge segregation to the intercellular boundaries. The remelting strategies helped lower the cooling rates in processing SiGe, but this still resulted in high residual stresses, which induced a remarkably high density of twins (78–95%) to accommodate the deformation. This unique grain structure offers an avenue for phonon scattering and potential improvements in thermoelectric performance.

figure of merit↗

NASA NTRS2005

Nanowire Thermoelectric Devices

Nanowire thermoelectric devices, now under development, are intended to take miniaturization a step beyond the prior state of the art to exploit the potential advantages afforded by shrinking some device features to approximately molecular dimensions (of the order of 10 nm). The development of nanowire-based thermoelectric devices could lead to novel power-generating, cooling, and sensing devices that operate at relatively low currents and high voltages. Recent work on the theory of thermoelectric devices has led to the expectation that the performance of such a device could be enhanced if the diameter of the wires could be reduced to a point where quantum confinement effects increase charge-carrier mobility (thereby increasing the Seebeck coefficient) and reduce thermal conductivity. In addition, even in the absence of these effects, the large aspect ratios (length of the order of tens of microns diameter of the order of tens of nanometers) of nanowires would be conducive to the maintenance of large temperature differences at small heat fluxes. The predicted net effect of reducing diameters to the order of tens of nanometers would be to increase its efficiency by a factor of .3. Nanowires made of thermoelectric materials and devices that comprise arrays of such nanowires can be fabricated by electrochemical growth of the thermoelectric materials in templates that contain suitably dimensioned pores (10 to 100 nm in diameter and 1 to 100 microns long). The nanowires can then be contacted in bundles to form devices that look similar to conventional thermoelectric devices, except that a production version may contain nearly a billion elements (wires) per square centimeter, instead of fewer than a hundred as in a conventional bulk thermoelectric device or fewer than 100,000 as in a microdevice. It is not yet possible to form contacts with individual nanowires. Therefore, in fabricating a nanowire thermoelectric device, one forms contacts on nanowires in bundles of the order of 10-microns wide. The fill factor for the cross-section of a typical bundle is about 1/2. Nanowires have been grown in alumina templates with pore diameters of 100 and 40 nm.

Borshchevsky, Alexander↗

NASA NTRS2008

Nanocomposites with high thermoelectric figures of merit

The present invention is generally directed to nanocomposite thermoelectric materials that exhibit enhanced thermoelectric properties. The nanocomposite materials include two or more components, with at least one of the components forming nano-sized structures within the composite material. The components are chosen such that thermal conductivity of the composite is decreased without substantially diminishing the composite's electrical conductivity. Suitable component materials exhibit similar electronic band structures. For example, a band-edge gap between at least one of a conduction band or a valence band of one component material and a corresponding band of the other component material at interfaces between the components can be less than about 5k.sub.BT, wherein k.sub.B is the Boltzman constant and T is an average temperature of said nanocomposite composition.

Chen, Gang↗

NASA NTRS2012

Nanocomposites with high thermoelectric figures of merit

Chen, Gang↗

NASA NTRS2015

Nanocomposites with High Thermoelectric Figures of Merit

The present invention is generally directed to nanocomposite thermoelectric materials that exhibit enhanced thermoelectric properties. The nanocomposite materials include two or more components, with at least one of the components forming nano-sized structures within the composite material. The components are chosen such that thermal conductivity of the composite is decreased without substantially diminishing the composite's electrical conductivity. Suitable component materials exhibit similar electronic band structures. For example, a band-edge gap between at least one of a conduction band or a valence band of one component material and a corresponding band of the other component material at interfaces between the components can be less than about 5k(sub B)T, wherein k(sub B) is the Boltzman constant and T is an average temperature of said nanocomposite composition.

Chen, Gang↗

DOE OSTI2021

Implications of doping on microstructure, processing, and thermoelectric performance: The case of PbSe

Abstract In this work, we highlight the often-overlooked effects of doping on the microstructure and performance of bulk thermoelectric materials to offer a broader perspective on how dopants interact with their parent material. Using PbSe doped with Na, Ag, and K as a model material system, we combine original computational, experimental, and microscopy data with established trends in material behavior, to provide an in-depth discussion of the relationship between dopants, processing, and microstructure, and their effects on thermoelectric efficiency and thermal stability. Notable observations include differences in the microstructure and mass loss of thermally treated samples of Na- and Ag-doped PbSe, as well as findings that Na and K cations exist predominantly as substitutional point defects while Ag also occupies interstitial sites and exhibits lower solubility. We discuss how these differences in point defect populations are known to affect a dopants’ ability to alter carrier concentration and how they may affect the mechanical properties of PbSe during processing. Graphic Abstract

Grovogui, Jann A. (ORCID:0000000200481049)↗

NASA NTRS2007

Coating Thermoelectric Devices To Suppress Sublimation

A technique for suppressing sublimation of key elements from skutterudite compounds in advanced thermoelectric devices has been demonstrated. The essence of the technique is to cover what would otherwise be the exposed skutterudite surface of such a device with a thin, continuous film of a chemically and physically compatible metal. Although similar to other sublimation-suppression techniques, this technique has been specifically tailored for application to skutterudite antimonides. The primary cause of deterioration of most thermoelectric materials is thermal decomposition or sublimation - one or more elements sublime from the hot side of a thermoelectric couple, changing the stoichiometry of the device. Examples of elements that sublime from their respective thermoelectric materials are Ge from SiGe, Te from Pb/Te, and now Sb from skutterudite antimonides. The skutterudite antimonides of primary interest are CoSb3 [electron-donor (n) type] and CeFe(3-x)Co(x)Sb12 [electron-acceptor (p) type]. When these compounds are subjected to typical operating conditions [temperature of 700 C and pressure <10(exp -5) torr (0.0013 Pa)], Sb sublimes from their surfaces, with the result that Sb depletion layers form and advance toward their interiors. As the depletion layer advances in a given device, the change in stoichiometry diminishes the thermal-to-electric conversion efficiency of the device. The problem, then, is to prevent sublimation, or at least reduce it to an acceptably low level. In preparation for an experiment on suppression of sublimation, a specimen of CoSb3 was tightly wrapped in a foil of niobium, which was selected for its chemical stability. In the experiment, the wrapped specimen was heated to a temperature of 700 C in a vacuum of residual pressure <10(exp -5) torr (0.0013 Pa), then cooled and sectioned. Examination of the sectioned specimen revealed that no depletion layer had formed, indicating the niobium foil prevented sublimation of antimony at 700 C. This was a considerable improvement, considering that uncoated CoSb3 had been found to decompose to form the lowest antimonide at the surface at only 600 C. Evidently, because the mean free path of Sb at the given temperature and pressure was of the order of tens of centimeters, any barrier closer than tens of centimeters (as was the niobium foil) would have suppressed transport of Sb vapor, thereby suppressing sublimation of Sb

Sakamoto, Jeffrey↗

DOE OSTI2023

New Trick for an Old Dog: From Prediction to Properties of “Hidden Clathrates” Ba 2 Zn 5 As 6 and Ba 2 Zn 5 Sb 6

The zinc–antimony phase space has been heavily investigated due to the structural complexity and abundance of high-performing thermoelectric materials. Consequentially, the desire to use zinc and antimony as framework elements to encage rattling cations and achieve phonon-glass-electron-crystal-type properties has remained an enticing goal with only two alkali metal clathrates to date, Cs 8 Zn 18 Sb 28 and K 58 Zn 122 Sb 207 . Guided by Zintl electron-counting predictions, here we explored the Ba–Zn–Pn (Pn = As, Sb) phase space proximal to the expected composition of the type-I clathrate. In situ powder X-ray diffraction studies revealed two “hidden” compounds which can only be synthesized in a narrow temperature range. The ex situ synthesis and crystal growth unveiled that instead of type-I clathrates, compositionally close but structurally different new clathrate-like compounds formed, Ba 2 Zn 5 As 6 and Ba 2 Zn 5 Sb 6 . These materials crystallize in a unique structure, in the orthorhombic space group Pmna with the Wyckoff sequence i 2 h 6 gfe. Single-phase synthesis enabled the exploration of their transport properties. Rattling of the Ba cations in oversized cages manifested low thermal conductivity, which, coupled with the high Seebeck coefficients observed, are prerequisites for a promising thermoelectric material. Potential for further optimization of the thermoelectric performance by aliovalent doping was computationally analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Reduced thermal conductivity due to scattering centers in p-type SiGe alloys

Spark erosion was used to produce ultra-fine particles of SiGe thermoelectric material and boron nitride, an inert phonon-scattering material. A homogeneous powder was made by mixing the two powders. The mixture was hot pressed to produce a thermoelectric material with uniformity dispersed, ultra-fine, inert, phonon-scattering centers. It is shown that, in samples with inert boron nitride or silicon nitride, thermal conductivity of a SiGe alloy can be reduced by about 25 percent while maintaining the electrical properties of the samples. Annealing of all the samples at 1525 K caused grain growth to over a micron, eliminating the detrimental effect attributable to small grains. Only in the sample with boron nitride the thermal conductivity did remain well below that for standard p-type SiGe (about 25 percent), while the electrical resistivity and Seebeck coefficient were very close to the values for standard p-type 80/20 SiGe.

Beaty, John S.↗

DOE OSTI2022

The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors

Abstract Half‐Heusler (hH) compounds are promising candidates for inexpensive, low‐toxicity thermoelectric materials. It is well known that engineering electronic bands with high valley degeneracy is an effective approach for enhancing the performance of thermoelectric materials, and there are several routes for achieving high valley degeneracy in hH systems. For instance, there are multiple locations in the first Brillouin zone where the valence band maximum can be found (at the Γ‐, L‐, or W‐point), and there are two competing low‐lying conduction bands at the X‐point, where the conduction band minimum is located. By converging the multiple valence band and conduction band extrema, the valley degeneracy, and hence, performance of these materials can be improved. Here, group theoretical and tight‐binding approaches, in addition to first‐principles density functional theory calculations, are used to study the chemical origins of various band extrema in both the n‐type and p‐type compounds, with particular focus on ZrNiSn and NbFeSb. Specifically, the importance of avoided crossings is explained. The results of this work can be used to better understand and develop design strategies for engineering better performing hH thermoelectrics.

Brod, Madison K.↗

DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗

DOE OSTI2021

Transverse thermal energy conversion using spin and topological structures

Conversion of thermal to electrical energy has been a subject of intense study for well over two centuries. Despite steady progress throughout the past several decades, solid-state thermoelectric (TE) energy conversion devices remain adequate only for niche applications. One appealing option for circumventing the limits of conventional TE physics is to utilize phenomena where flows of heat and charge are perpendicular, the so-called “transverse” geometry. In this Tutorial, we discuss recent advances behind new ways to generate large transverse thermoelectric voltages, such as the spin Seebeck and Nernst effects, as well as Weyl physics. We provide suggestions for how these mechanisms might be enhanced and implemented into high-efficiency, next generation transverse TE devices. Furthermore, we also discuss best practices for accurate measurement and reporting of transverse thermoelectric material properties, including a case study of a round robin spin Seebeck coefficient measurement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗