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DOE OSTI2026

General-Purpose Heat Source Radioisotope Thermoelectric Generator Flight Unit 5 Refurbished (GPHS-RTG F5R) Power Prediction

INL has evaluated and refurbished General Purpose Heat Source (GPHS) Radioisotope Thermoelectric Generator (RTG) Flight Unit 5 (GPHS-RTG F5R or F5R) that was defueled in 2005. The generator has passed all the INL internal reviews, an end item data package has been delivered to NASA and is ready fueling for a mission. NASA requested a user’s guide for F5R with enough detail for a prospective mission proposal. This report documents the development of the power prediction model used in the user’s guide. The prediction evaluated the thermoelectric “burn-in” and the graceful degradation modes of the missions and developed a thermal inventory dependent equation that predicts the power that matches Galileo, Cassini, and PNH within a three-standard deviation of ±1%. This prediction is only valid for the 30 VDC load voltage of these missions.

30 - DIRECT ENERGY CONVERSION↗

DOE OSTI2019

Thermal Conductivity and Phonon Scattering Processes of ALD Grown PbTe–PbSe Thermoelectric Thin Films

Abstract This work studies the thermal conductivity and phonon scattering processes in a series of n‐type lead telluride‐lead selenide (PbTe–PbSe) nanostructured thin films grown by atomic layer deposition (ALD). The ALD growth of the PbTe–PbSe samples in this work results in nonepitaxial films grown directly on native oxide/Si substrates, where the Volmer–Weber mode of growth promotes grains with a preferred columnar orientation. The ALD growth of these lead‐rich PbTe, PbSe, and PbTe–PbSe thin films results in secondary oxide phases, along with an increase microstructural quality with increased film thickness. The compositional variation and resulting point and planar defects in the PbTe–PbSe nanostructures give rise to additional phonon scattering events that reduce the thermal conductivity below that of the corresponding ALD‐grown control PbTe and PbSe films. Temperature‐dependent thermal conductivity measurements show that the phonon scattering in these ALD‐grown PbTe–PbSe nanostructured materials, along with ALD‐grown PbTe and PbSe thin films, are driven by extrinsic defect scattering processes as opposed to phonon–phonon scattering processes intrinsic to the PbTe or PbSe phonon spectra. The implication of this work is that polycrystalline, nanostructured ALD composites of thermoelectric PbTe–PbSe films are effective in reducing the phonon thermal conductivity, and represent a pathway for further improvement of the figure of merit ( ZT ), enhancing their thermoelectric application potential.

DeCoster, Mallory E.↗

DOE OSTI2022

Electronic Topological Transition as a Route to Improve Thermoelectric Performance in Bi 0.5 Sb 1.5 Te 3

The electronic structure near the Fermi surface determines the electrical properties of the materials, which can be effectively tuned by external pressure. Bi0.5Sb1.5Te3 is a p-type thermoelectric material which holds the record high figure of merit at room temperature. Here it is examined whether the figure of merit of this model system can be further enhanced through some external parameter. With the application of pressure, it is surprisingly found that the power factor of this material exhibits λ behavior with a high value of 4.8 mW m –1 K –2 at pressure of 1.8 GPa. Such an enhancement is found to be driven by pressure-induced electronic topological transition, which is revealed by multiple techniques. Together with a low thermal conductivity of about 0.89 W m –1 K –1 at the same pressure, a figure of merit of 1.6 is achieved at room temperature. The results and findings highlight the electronic topological transition as a new route for improving the thermoelectric properties.

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 OSTI2023

Elastic Moduli: a Tool for Understanding Chemical Bonding and Thermal Transport in Thermoelectric Materials

Abstract The elastic behavior of a material can be a powerful tool to decipher thermal transport. In thermoelectrics, measuring the elastic moduli—directly tied to sound velocity—is critical to understand trends in lattice thermal conductivity, as well as study bond anharmonicity and phase transitions, given the sensitivity of elastic moduli to the chemical bonding. In this review, we introduce the basics of elasticity and explain the origin of high‐temperature lattice softening from a bonding perspective. We then review elasticity data throughout classes of thermoelectrics, and explore trends in sound velocity, anharmonicity, and thermal conductivity. We reveal how experimental sound velocities can improve the accuracy of common thermal conductivity models and present a critical discussion of Grüneisen parameter estimates from elastic moduli. Readers will be equipped with tools to leverage elasticity measurements or calculations to accurately interpret thermal transport trends.

Isotta, Eleonora↗

DOE OSTI2023

Elastic Moduli: a Tool for Understanding Chemical Bonding and Thermal Transport in Thermoelectric Materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Geometry Optimization for Structural Reliability and Performance of a Thermoelectric Generator

The opposing requirements for the performance and reliability of a thermoelectric generator (TEG) are investigated with numerical finite element analysis simulations. The parameters that significantly influence the operational performance and structural reliability of a TEG are considered for simultaneous optimization. The design of experiments (DOE) based response surface optimization methodology in conjunction with results from finite element analysis was employed to identify optimal parameters from the structural reliability and performance (power output and efficiency) perspectives. A high temperature bismuth telluride based TEG couple was used in the studies to demonstrate the general applicability of the methodology. The response surface methodology is found to be a robust technique that can expedite the process of geometry optimization of a TE device during the research and development phase of TEG devices fabricated from new thermoelectric materials.

Karri, Naveen K.↗

DOE OSTI2023

Life Cycle Analysis of Thermoelectric Power Generation in the United States

In this article, the basics of performing a life cycle analysis of thermoelectric power generation are discussed, with three examples of life cycle greenhouse gas (GHG) balances for thermoelectric power generation forms: coal, natural gas, and nuclear. The final section compares multiple electricity generation methods in the United States. Results are presented on the basis of 1 megawatt-hour (MWh) of electricity delivered to the end user. Environmental life cycle results for greenhouse gas (GHG) emissions are presented as carbon dioxide equivalents, based on 100-year global warming potentials (GWPs) established by the 6th Assessment Report from the Intergovernmental Panel on Climate Change in 2021, commonly referred to as AR6 GWP values (IPCC, 2021). Additional details on other environmental life cycle impacts from non-GHG emissions to air, emissions to water, solid waste generation, and land use are available on the Department of Energy, National Energy Technology Laboratory’s Life Cycle Analysis website: www.netl.doe.gov/LCA.

Cutshaw, Ashley↗

DOE OSTI2023

A short account of thermoelectric film characterization techniques

Thermoelectric films and periodic structures have particularly intriguing electrical and thermal transport features due to their low dimensionality. As a result, they have piqued the attention of researchers from across the spectrum of disciplines. Their applications span from cooling fast CPUs to providing energy for wearable devices. The progress in the techniques for synthesizing TE materials and fabricating thin films has facilitated the emergence of a flourishing research domain in the field of electrical and thermal transport at the nanoscale. Further, a significant proportion of contemporary electronic, opto-electronic, and solar energy components are composed of materials featuring numerous interfaces and nanoscale contacts. Consequently, it is imperative to explore the thermal energy transfer and charge carrier transport across the films with thickness dimensions in the nanometer range. The development of cutting-edge approaches for grasping complicated processes at the nanoscale is critical. This review provides a concise overview of the prevalent methodologies developed over the last two decades and employed for the characterization of the Seebeck coefficient and electrical and thermal conductivity of thermoelectric films.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Modeling of Am-241 as an alternative fuel source in a radioisotope thermoelectric generator

Radioisotope thermoelectric generators (RTGs) have been utilized in the USA to power satellites and space exploration equipment for over half a century. In our preceding paper, Dustin and Borrelli (2021), we assessed the performance of 241 Am as an alternative to 238 Pu by modeling the specific decay-heat and gamma spectra of several potential radioisotopes in SCALE-ORIGEN, and comparing these with 238 Pu An analysis of heat output, heat stability, safety, availability and required mass showed that of the isotopes reviewed, 241 Am had the greatest potential for replacing 238 Pu, with additional design considerations. In our current work, we have assessed radiation transport for two configurations of an 241 Am powered Multi-Mission Radioisotope Thermoelectric Generator (MMRTG), due to the potential health effects for operators, fabricators, and others with the potential to be exposed to neutrons and lower energy gamma rays. We have modeled the use of americium as a fuel source replacement for plutonium in current MMRTG designs. The assessment has been performed using MCNP6, in terms of neutron and gamma emissions that might interfere with sensitive equipment and power system production. The radiation transport behavior in terms of dose rate of the 241 Am fueled models is compared with that of a 238 Pu fueled model. Finally, additional work was performed to validate modeling simplifications with regards to thermocouple material configurations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

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 OSTI2022

Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS 3 and SrSnS 3 : A First-Principles Study

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κ L and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS 2 framework, we discovered two SnS 2 -based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m -1 K -1 , respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS 2 , both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS 3 and SrSnS 3 , respectively. Further phase diagram calculations of Ba 1–x Sr x SnS 3 solid solutions propose a new compound, Ba 0.5 Sr 0.5 SnS 3 , with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously in SnS 2 -analogous systems with a series of compounds nominated as potential high-performance thermoelectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Phase Stability and Ordering in Rock Salt-Based Thermoelectrics: NaSbX 2 , AgSbX 2 , and Their Alloys with PbX and SnX (X = S, Se, Te)

Using first-principles density functional calculations, we study the phase stability and cation ordering behavior in ABX 2 , PbX-ABX 2 , and SnTe-ABTe 2 (A = Na, Ag; B = Sb; X = S, Se, Te) thermoelectrics that crystallize in rock salt-based lattices. We construct, separately for each ABX 2 system, cluster expansions fitted to T = o K energies of cation-ordered arrangements in order to identify the respective ground-state structures. We calculate the mixing energetics of A/B and {Pb, Sn}/AB cation-disordered solid solutions in ABX 2 and {Pb, Sn}X-ABX 2 systems, respectively, using special quasirandom structures. We find that (i) L11, a rock salt-based superlattice with A 1 B 1 stacking of cations along [111], is often the most favored cation ordering type across ABX 2 systems due to the ability of this superlattice structure to accommodate large size mismatches between A and B; (ii) A/B cation ordering is only weakly preferred over disorder in all ABX 2 systems, by <34 meV/cation, consistent with experimental observations of disordered rock salt phases at high temperatures; (iii) Na-containing ABX 2 systems strongly favor the formation of the ternary compound over the corresponding ground-state mixture of A 2 X + B 2 X 3 binary compounds, while Ag-containing ABX 2 systems do not; (iv) the experimentally reported noncubic phases of NaSbS 2 and AgSbS 2 are in fact distorted cation-ordered rock salt structures; and (v) all {Pb, Sn}X-ABX 2 systems show miscibility gaps in their phase diagrams, and this is partly due to the unfavorable electrostatics of ternary cation mixing relative to Pb or Sn + AB cation phase separation; however, estimation of the miscibility gap temperature using mean-field configurational entropy indicates that all systems except PbTe-AgSbTe 2 will readily mix at relatively low temperatures. Furthermore, our study of the structural properties, alloying behavior, and solubility limits in these promising materials is a crucial step forward in improving their thermoelectric performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

In-Situ Observation of the Continuous Phase Transition in Determining the High Thermoelectric Performance of Polycrystalline Sn 0.98 Se

Here, we report a comprehensive in-situ phase-change study on polycrystalline Sn 0.98 Se via high-temperature X-ray diffraction and in-situ high-voltage transmission electron microscopy from room temperature to 843 K. The results clearly demonstrate a continuous phase transition from Pnma to Cmcm starting from 573 to 843 K, rather than a sudden transition at 800 K. We also find that the thermal-conductivity rise at high temperature after the phase transition, as commonly seen in pristine SnSe, does not occur in Sn 0.98 Se, leading to a high thermoelectric figure of merit. Density functional theory calculations reveal the origin to be the suppression of bipolar thermal conduction in the Cmcm phase of Sn 0.98 Se due to the enlarged bandgap. This work fills the gap of in-situ characterization on polycrystalline Sn 0.98 Se and provides new insights into the outstanding thermoelectric performance of polycrystalline Sn 0.98 Se.

Band structure↗

DOE OSTI2024

Boosting Thermoelectric Performance in Nanocrystalline Ternary Skutterudite Thin Films through Metallic CoTe 2 Integration

Metal–semiconductor nanocomposites have emerged as a viable strategy for concurrently tailoring both thermal and electronic transport properties of established thermoelectric materials, ultimately achieving synergistic performance. In this investigation, a series of nanocomposite thin films were synthesized, embedding metallic cobalt telluride (CoTe 2 ) nanophase within the nanocrystalline ternary skutterudite (Co(Ge 1.22 Sb 0.22 )Te 1.58 or CGST) matrix. Our approach harnessed composition fluctuation-induced phase separation and in situ growth during thermal annealing to seamlessly integrate the metallic phase. The distinctive band structures of both materials have developed an ohmic-type contact characteristic at the interface, which raised carrier density considerably yet negligibly affected the mobility counterpart, leading to a substantial improvement in electrical conductivity. The intricate balance in transport properties is further influenced by the metallic CoTe 2 phase’s role in diminishing lattice thermal conductivity. The presence of the metallic phase instigates enhanced phonon scattering at the interface boundaries. Consequently, a 2-fold enhancement in the thermoelectric figure of merit (zT ~ 1.30) is attained with CGST-7 wt. % CoTe 2 nanocomposite film at 655 K compared to that of pristine CGST.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Defects in Layered van der Waals Heterostructures: Implications for Thermoelectrics

Layered van der Waals heterostructures provide extraordinary opportunities for applications such as thermoelectrics and allow for tunability of optical and electronic properties. The performance of devices made from these heterostructures will depend on their properties, which are sensitive to the nanoarchitecture (constituent layer thicknesses, layer sequence, etc.). However, performance will also be impacted by defects, which will vary in concentration and identity with the nanoarchitecture and preparation conditions. Here, we identify several types of defects and propose mechanisms for their formation, focusing on compounds in the ([SnSe] 1+δ ) m (TiSe 2 ) n system prepared using the modulated elemental reactants method. The defects were observed by atomic resolution high-angle annular dark-field scanning transmission electron microscopy and can be broadly categorized into those that form domain boundaries as a result of rotational disorder from the self-assembly process and those that are layer-thickness-related and result from local or global deviations in the amount of material deposited. Furthermore, defect type and density were found to depend on the nanoarchitecture of the heterostructure. Categorizing the defects provides insights into defect formation in these van der Waals layered heterostructures and suggests strategies for controlling their concentrations. Strategies for controlling defect type and concentration are proposed, which would have implications for transport properties for applications in thermoelectrics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Valence Disproportionation of GeS in the PbS Matrix Forms Pb 5 Ge 5 S 12 Inclusions with Conduction Band Alignment Leading to High n-Type Thermoelectric Performance

Converting waste heat into useful electricity using solid-state thermoelectrics has a potential for enormous global energy savings. Lead chalcogenides are among the most prominent thermoelectric materials, whose performance decreases with an increase in chalcogen amounts (e.g., PbTe>PbSe>PbS). Herein, we demonstrate the simultaneous optimization of the electrical and thermal transport properties of PbS-based compounds by alloying with GeS. The addition of GeS triggers a complex cascade of beneficial events as follows: Ge 2+ substitution in Pb 2+ and discordant off-center behavior; formation of Pb 5 Ge 5 S 12 as stable second phase inclusions through valence disproportionation of Ge 2+ to Ge0 and Ge 4+ . PbS and Pb 5 Ge 5 S 12 exhibit good conduction band energy alignment that preserves the high electron mobility; the formation of Pb 5 Ge 5 S 12 increases the electron carrier concentration by introducing S vacancies. Sb doping as the electron donor produces a large power factor and low lattice thermal conductivity (κ lat ) of ~0.61 Wm -1 K -1 . The highest performance was obtained for the 14% GeS-alloyed samples, which exhibited an increased room temperature electron mobility of ~121 cm 2 V -1 s -1 for 3 × 10 19 cm -3 carrier density, and a ZT, of 1.32 at 923 K. This is ~ 55% greater that the corresponding Sb-doped PbS sample and is one of the highest reported for the n-type PbS system. Moreover, the average ZT (ZT avg ) of ~0.76 from 400 to 923 K is the highest for PbS-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Pyrazine-Flanked Diketopyrrolopyrrole (DPP): A New Polymer Building Block for High-Performance n-Type Organic Thermoelectrics

n-Doped conjugated polymers usually show low electrical conductivities and low thermoelectric power factors, limiting their applications in n-type organic thermo- electrics. Here, we report the synthesis of a new diketopyrrolopyrrole (DPP) derivative, pyrazine-flanked DPP (PzDPP), with the deepest LUMO level in all the reported DPP derivatives. Based on PzDPP, a donor-acceptor copolymer, P(PzDPP-CT2), is synthesized. The polymer displays a deep LUMO energy level and strong interchain interaction with a short π-π stacking distance of 3.38 Å. When doped with n-dopant N-DMBI, P(PzDPP-CT2) exhibits high n- type electrical conductivities of up to 8.4 S cm -1 and power factors of up to 57.3 μWm -1 K -2 . These values are much higher than previously reported n-doped DPP polymers, and the power factor also ranks the highest in solution-processable n-doped conjugated polymers. Furthermore, these results suggest that PzDPP is a promising high-performance building block for n-type organic thermoelectrics and also highlight that, without sacrificing polymer interchain interactions, efficient n-doping can be realized in conjugated polymers with careful molecular engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗