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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Thermoelectric properties of the Ru{sub 2}Ni{sub 2}Sb{sub 12} ternary skutterudite

The synthesis of the Ru{sub 2-x}Ni{sub 2-x}Sb{sub 12} compounds (0{<=}x{<=}0.2), their structural characterization and temperature dependencies of selected transport and thermal properties are reported. At x=0, Ru{sub 2-x}Ni{sub 2-x}Sb{sub 12} displays cubic symmetry, space group Im3{sup Macron} with lattice parameter a=9.1767(1) A. From increasing electrical conductivity above 600 K the band gap (E{sub g}{approx}0.06 eV) was estimated using an Arrhenius plot. Different signs of the Seebeck coefficient (negative) and the Hall coefficient (positive) have been explained as a consequence of a multicarrier transport. The substitution on a cation site, i.e., formation of the Ru{sub 2-x}Ni{sub 2-x}Sb{sub 12} ternary skutterudites proved to be effective way in suppressing of the thermal conductivity. - Graphical abstract: Polyhedral representation of the Ru{sub 2}Ni{sub 2}Sb{sub 12} skutterudite crystal structure emphasizing the [(Ru/Ni)Sb{sub 6}] corner-sharing octahedra. Highlights: Black-Right-Pointing-Pointer Skutterudite-type structure with space group Im3{sup Macron} of the Ru{sub 2}Ni{sub 2}Sb{sub 12} was confirmed. Black-Right-Pointing-Pointer The band gap of the studied compounds was estimated - E{sub g}{approx}0.06 eV. Black-Right-Pointing-Pointer Low lattice thermal conductivity of the Ru{sub 2}Ni{sub 2}Sb{sub 12} was observed.

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

Enhanced Low-Temperature Thermoelectric Performance in (PbSe) 1+δ (VSe 2 ) 1 Heterostructures due to Highly Correlated Electrons in Charge Density Waves

We explore the effect of charge density wave (CDW) on the in-plane thermoelectric transport properties of (PbSe) 1+δ (VSe 2 ) 1 and (PbSe) 1+δ (VSe 2 ) 2 heterostructures. In (PbSe) 1+δ (VSe 2 ) 1 we observe an abrupt 86% increase in the Seebeck coefficient, 245% increase in the power factor, and a slight decrease in resistivity over the CDW transition. This behavior is not observed in (PbSe) 1+δ (VSe 2 ) 2 and is rather unusual compared to the general trend observed in other materials. The abrupt transition causes a deviation from the Mott relationship through correlated electron states. Raman spectra of the (PbSe) 1+δ (VSe 2 ) 1 material show the emergence of additional peaks below the CDW transition temperature associated with VSe 2 material. Temperature-dependent in-plane X-ray diffraction (XRD) spectra show a change in the in-plane thermal expansion of VSe 2 in (PbSe) 1+δ (VSe 2 ) 1 due to lattice distortion. Here, the increase in the power factor and decrease in the resistivity due to CDW suggest a potential mechanism for enhancing the thermoelectric performance at the low temperature region.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Synthesis and Characterization of Self-assembled c-axis Oriented Bi2Sr3Co2Oy Thin Films by the Sol gel Method

Bi{sub 2}Sr{sub 3}Co{sub 2}Oy thin films are prepared on SrTiO{sub 3} (100), (110) and (111) single crystal substrates using the sol-gel method. All the thin films are c-axis oriented regardless of the orientation of the substrate suggesting self-assembled c-axis orientation, and X-ray photoelectron spectroscopy results give evidence of coexistence of Co{sup 3+} and Co{sup 2+} ions in the derived films. Transmission electronic microscopy observations reveal that all samples are c-axis oriented with no obvious differences for different samples, and the c-axis lattice constant is determined as 15 {angstrom} suggesting the misfit structure. A phenomenological thermodynamic phase diagram for self-assembled c-axis orientation is established for misfit cobaltate-based films using chemical solution deposition. All samples behave like semiconductors due to the coexistence of Co{sup 3+}/Co{sup 2+} ions, and the resistivity at 350 K is 47, 39 and 17 m{Omega} cm for the thin films on SrTiO{sub 3} (100), (110) and (111), respectively, whereas the Seebeck coefficient at 300 K is 97, 89 and 77 {micro}V K{sup -1}. The successful attainment of Bi{sub 2}Sr{sub 3}Co{sub 2}O{sub y} thin films with self-assembled c-axis orientation will provide an effective prototype for investigation of growth mechanisms in complex oxide thin films with a misfit structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Isovalent substitutes play in different ways: Effects of isovalent substitution on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02}

Boron-added CoSi, CoSi{sub 0.98}B{sub 0.02}, possesses a very high thermoelectric power factor of 60 μW cm{sup −1} K{sup −2} at room temperature, which is among the highest power factors that have ever been reported for near-room-temperature thermoelectric applications. Since the electrical properties of this material have been tuned properly, isovalent substitution for its host atoms is intentionally employed to reduce the lattice thermal conductivity while maintaining the electronic properties unchanged. In our previous work, the effect of Rh substitution for Co atoms on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02} has been studied. Here, we present a study of the substitution of Ge for Si atoms in this compound. Even though Ge and Rh are isovalent with their corresponding host atoms, they play different roles in determining the electrical and thermal transport properties. Through the evaluation of the lattice thermal conductivity by the Debye approximation and the comparison between the high-temperature Seebeck coefficients, we propose that Rh substitution leads to a further overlapping of the conduction and the valence bands, while Ge substitution only shifts the Fermi level upward into the conduction band. Our results show that the influence of isovalent substitution on the electronic structure cannot be ignored when the alloying method is used to improve thermoelectric properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Proposal for a phase-coherent thermoelectric transistor

Identifying materials and devices which offer efficient thermoelectric effects at low temperature is a major obstacle for the development of thermal management strategies for low-temperature electronic systems. Superconductors cannot offer a solution since their near perfect electron-hole symmetry leads to a negligible thermoelectric response; however, here we demonstrate theoretically a superconducting thermoelectric transistor which offers unparalleled figures of merit of up to ∼45 and Seebeck coefficients as large as a few mV/K at sub-Kelvin temperatures. The device is also phase-tunable meaning its thermoelectric response for power generation can be precisely controlled with a small magnetic field. Our concept is based on a superconductor-normal metal-superconductor interferometer in which the normal metal weak-link is tunnel coupled to a ferromagnetic insulator and a Zeeman split superconductor. Upon application of an external magnetic flux, the interferometer enables phase-coherent manipulation of thermoelectric properties whilst offering efficiencies which approach the Carnot limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Dopant-Dependent Increase in Seebeck Coefficient and Electrical Conductivity in Blended Polymers with Offset Carrier Energies

The strong and counterproductive interrelationship of thermoelectric parameters remains a bottleneck to improving thermoelectric performance, especially in polymer-based materials. In this paper, we decouple the electrical conductivity and Seebeck coefficient, achieving increases in at least one of these two parameters while the other is maintained or slightly increased as well. This is done using an alkylthio-substituted polythiophene (PQTS12) as additive in poly(bisdodecylquaterthiophene) (PQT12) with tetrafluorotetracyanoquinodimethane (F4TCNQ) and nitrosyl tetrafluoroborate (NOBF4) as dopants. The power factor increased two orders of magnitude with the PQTS12 additive at constant doping level. Using a second pair of polymers, poly(2,5-bis(3-dodecylthiophen-2-yl)thieno[3,2-b]thiophene (PBTTTC12) and poly(2,5-bis(3-dodecylthiothiophen-2-yl)thieno[3,2-b]thiophene, (PBTTTSC12), with higher mobilities, we also observed the decoupling of the Seebeck coefficient and electrical conductivity, and achieved higher power factor. Distinguished from recently reported works, these two sets of polymers possess very closely offset carrier energy levels (0.05 ~ 0.07 eV), and the microstructure, assessed using grazing incidence X-ray scattering, and mobility evaluated in field-effect transistors, was not adversely affected by the blending. Experiments, calculations and simulations are consistent with the idea that blending and doping polymers with closely-spaced energy levels and compatible morphologies to promote carrier mobility favors increased power factors.

42 ENGINEERING↗
DOE OSTI2015

Synthesis, crystal structure, and transport properties of Cu 2.2 Zn 0.8 SnSe 4–x Te x (0.1 ≤ x ≤ 0.4)

Quaternary chalcogenides, particular compounds with the stannite structure-type, are of interest for thermoelectrics applications however tellurium-containing compositions have not been extensively investigated. We report on the synthesis and high temperature thermoelectric properties of p-type stannites Cu 2.2 Zn 0.8 SnSe 4–x Te x (x = 0.1, 0.2, 0.3, and 0.4). The compositions for each specimen were confirmed with a combination of Rietveld refinement and elemental analysis. Hall measurements indicate that holes are the dominant charge carriers in these materials. The electrical resistivity shows little temperature dependence up to 500 K and then increases with increasing temperature. Furthermore, the thermal conductivity decreases with increasing temperature with no indication of increase at higher temperatures suggesting a minimal bipolar diffusion effect in the thermal conductivity although these materials possess relatively small band-gaps as compared to that of other stannite compositions. A maximum ZT value of 0.56 was obtained at 700 K for Cu 2.2 Zn 0.8 SnSe 3.7 Te 0.3 due to a relatively high Seebeck coefficient and low thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermoelectric Properties of CoAsSb: An Experimental and Theoretical Study

Polycrystalline samples of CoAsSb were prepared by annealing a stoichiometric mixture of the elements at 1073 K for two weeks. Synchrotron powder X-ray diffraction refinement indicated that CoAsSb adopts arsenopyrite-type structure with space group P21/c. Sb vacancies were observed both by elemental and structural analysis, which indicate CoAsSb0.883 composition. CoAsSb was thermally stable up to 1073 K without structure change, but decomposed at 1168 K. Thermoelectric properties were measured from 300 to 1000 K on a dense pellet. Electrical resistivity measurements revealed that CoAsSb is a narrow-band-gap semiconductor. The negative Seebeck coefficient indicated that CoAsSb is an n-type semiconductor, with the maximum value of -132.42 μV/K at 450 K. The overall thermal conductivity is between 2.9 W/m K and 6.0 W/m K in the temperature range of 300-1000 K, and the maximum value of figure of merit, zT, reaches 0.13 at 750 K. First principles calculations of the electrical resistivity and Seebeck coefficient confirmed n-type semiconductivity, with a calculated maximum Seebeck coefficient of -87 μV/K between 900 and 1000 K. The difference between experimental and calculated Seebeck coefficient was attributed to the Sb vacancies in the structure. The calculated electronic thermal conductivity is close to the experimental total thermal conductivity, and the estimated theoretical zT based solely on electronic thermal conductivity agrees with experimental values in the high temperature range, above 800 K. The effect of Sb vacancies on the electronic and transport properties are discussed.

Tan, Xiaoyan (ORCID:0000000217428252)↗
DOE OSTI2021

Efficacy of the Method of Four Coefficients to Determine Charge-Carrier Scattering

The investigation of the electronic properties of semiconductors from transport measurements (i.e., resistivity, Hall, and Seebeck coefficient measurements) is challenging due to the averaging of charge-carrier dynamics inherent in such measurements. Here, we investigate the incorporation of a fourth measurement of electronic transport, the Nernst coefficient, into the analysis, termed the method of four coefficients. This approach yields the Fermi level, effective mass, scattering exponent, and relaxation time prefactor. We begin with a review of the underlying mathematics and investigate the mapping between the four-dimensional material property and transport coefficient spaces. We then investigate how the traditional single-parabolic band method yields a single, potentially incorrect point on the solution subspace. This uncertainty can be resolved through Nernst coefficient measurements and we map the span of the ensuing subspace. We conclude with an investigation of how sensitive the analysis of transport coefficients is to experimental error for different sample types.

charge carriers↗
DOE OSTI2015

Understanding the Effect of Na in Improving the Performance of CuInSe 2 Based Photovoltaics

Cu(In,Ga)Se 2 (CIGS) thin film photovoltaic technology is in the early stages of commercialization with an annual manufacturing capacity over 1 GW and has demonstrated the highest module efficiency of any of the thin film technologies. However there still is a lack of fundamental understanding of the relationship between the material properties and solar cell device operation. It is well known that the incorporation of a small amount of Na into the CIGS film during processing is essential for high efficiency devices. However, there are conflicting explanations for how Na behaves at the atomic scale. This report investigates how Na is incorporated into the CIGS device structure and evaluates the diffusion of Na into CIGS grain boundaries (GBs) and bulk crystallites. Participants: This project was carried out at the Institute of Energy Conversion at the University of Delaware, collaborating with the Rockett group at the University of Illinois Urbana-Champagne. Significant Findings: The significant outcomes of this project for each task include; Task 1.0: Effect of Na in Devices Fabricated on PVD Deposited CIGS; Na diffusion occurs through the Mo back contact via GBs driven by the presence of oxygen; Na reversibly compensates donor defects in CIGS GBs,Task 2.0: Na Incorporation in Single Crystal CIGS; and bulk Na diffusion proceeds rapidly such that grains are Na-saturated immediately following CIGS thin film manufacture. Industry Guidance: The presented results offer interesting concepts for modification of manufacturing processes of CIGS-based PV modules. Possible approaches to improve control of Na uptake and uniformly increase levels in CIGS films are highlighted for processes that employ either soda-lime glass or NaF as the Na source. Concepts include the potential of O 2 or oxidative based treatments of Mo back contacts to improve Na diffusion through the metal film and increase Na uptake into the growing CIGS. This project has also offered fundamental understanding of the behavior of Na in CIGS grains and GBs, particularly the confirmation that CIGS grains will be saturated with Na immediately following manufacture Summary of Results: Most commercially available CIGS modules are fabricated on soda-lime glass coated with Mo as the back electric contact, and Na in the glass diffuses through the Mo layer into the CIGS during film growth. In Task 1 the transport of Na through Mo was evaluated using x-ray photoelectron surface spectroscopy along with diffusion modeling to obtain diffusion coefficients at several temperatures. It was determined that Na diffusion in Mo only occurs along GBs and that oxygen provides an additional driving force to enhance Na transport. Device data revealed that older Mo substrates with a greater amount of surface oxide resulted in slightly higher efficiencies due to enhanced Na incorporation caused by the oxide. This finding shows that Mo substrates could potentially undergo an oxidation treatment prior to CIGS deposition to further improve and control the incorporation of Na. To determine if in-grain Na affects device performance, in Task 1 Na was selectively removed from GBs using heat/rinse cycles. Due to the low temperature of this treatment, Na at GBS remained mobile while diffusion within the bulk was too slow for Na removal from the grain interiors. Changes in electrical properties were evaluated using conductivity and Seebeck coefficient measurements, with both decreasing as Na was removed to reach values similar to Na-free controls samples. This can be explained by the compensation of donor defects by Na, causing an increase in the free carrier concentration. Devices showed a decrease in open-circuit voltage after Na removal confirming that the beneficial effects of GB Na. The findings of this project will provide guidance for rational optimization of Na incorporation procedures in the manufacturing of CIGS solar cells. While it is known that Na segregates at CIGS GBs, the nature and role of Na diffusion into grain interiors was less clear. In Task 2, single crystal CuInSe 2 was used as a model system to represent the grain interiors of CIGS. Crystals processed by two different methods of different compositions and dislocation densities, were evaluated. Diffusion coefficients were obtained at two temperatures after Na diffusion, giving near identical values, ~2x10 11 cm 2 /s and ~6x10 11 cm2/s at 420°C and 480°C, respectively, for each crystal. Characterization confirmed that dislocation densities were too low to significantly impact the effective diffusion coefficient. The Cu-poor crystal had a higher solubility suggesting that Na diffusion is mediated by Cu-vacancies, but was not accompanied by an expected increase in diffusion coefficient. The activation energy for diffusion was similar to values expected for interstitial diffusion, but the large size of Na + ions should result in a solubility that is much lower than what was experimentally measured. A hybrid interstitial-substitutional mechanism is proposed that combines the fast diffusion of interstitial atoms with the high solubility common for substitutional impurities. Lattice diffusion of Na proceeds fast enough that CIGS grain interiors will have Na concentrations near the solubility limit of 1018 cm -3 when manufactured under standard conditions. Na and K treated epitaxial CIS films showed a significant increase in cathodoluminescence emission intensity, indicating a reduction of non-radiative recombination pathways, which is consistent with improvements in CIGS device performance, though the mechanism is not clear. Pathways forward: Despite the success of this project, there are a number of questions remaining related to further the understanding of the chemistry of Na in CIGS films and devices. These include further elucidation of the mechanisms of Na passivation in CIGS GBs, with identification of which defects are involved and confirmation of the possible effects of in-grain Na on device performance. To complete analysis of the cell structure, conformation of the presence and possible chemistries of Na at the CIGS/CdS junction and/or in the front transparent contacts, and its effects on device performance, is needed.

14 SOLAR ENERGY↗
DOE OSTI2015

Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties

The electronic structures and thermoelectric properties of a polycrystalline Mg{sub 2}Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the S{sub yy} component of the tensor amounts to about ±1000 μV K{sup −1}, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure–property relationship correlations based on directional radial distribution functions allow us to tentatively draw some explanations regarding the anisotropy of the electrical conductivity. Finally, the low ZT values obtained for the polycrystalline Mg{sub 2}Si thin film are paralleled with those recently reported in the literature for bulk chalcogenide glasses. - Graphical abstract: Structure of the polycrystalline thin film of Mg{sub 2}Si. - Author-Highlights: • Polycrystalline Mg{sub 2}Si film has been modelled by DFT approach. • Thermoelectric properties have been evaluated by semi-classical Boltzmann theory. • The structure was found to be slightly disordered after relaxation. • The highest value of Seebeck coefficient reaches −1000 μV/K at 350 K. • The ZT value is estimated between 0.0175 at 350 K and 0.2 at 900 K.

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

Electronic structure and small-hole polarons in YTiO 3

As a prototypical Mott insulator with ferromagnetic ordering, YTiO 3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO films, combined with theoretical and experimental characterizations of the electronic structure and charge transport properties. The obstacles of YTO MBE growth are discussed and potential routes to overcome them are proposed. DC transport and Seebeck measurements on thin films and bulk single crystals identify p-type Arrhenius transport behavior with an activation energy of ~0.17 eV in thin films, consistent with the energy barrier for small hole polaron migration from hybrid density functional theory calculations. Hard x-ray photoelectron spectroscopy measurements show the lower Hubbard band at 1.1 eV below the Fermi level, whereas a Mott-Hubbard band gap of ~1.5 eV is determined from photoluminescence measurements. These findings provide critical insight into the electronic band structure of YTO and related materials.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effect of sintering in ball-milled K{sub 2}Bi{sub 8}Se{sub 13} thermoelectric nano-composites

K{sub 2}Bi{sub 8}Se{sub 13} has many attractive features for thermoelectric applications. Recently, K{sub 2}Bi{sub 8}Se{sub 13}-based nanocomposite materials, consisting of nano-crystalline, micro-crystalline and amorphous phases, have been fabricated based on powder technology techniques. The Seebeck coefficient has been enhanced while the thermal conductivity has been decreased presenting, thus, interesting behavior. The behavior of the materials under heat treatment conditions is now of interest, as the application of sintering process is necessary for the development of thermoelectric modules. In this work, the crystallization of the K{sub 2}Bi{sub 8}Se{sub 13}-based nano-composites is studied using Differential Scanning Calorimetry. The results show that crystallization follows a multiple-step process with different activation energies. The thermoelectric properties are also discussed in the range that crystallization occurs. - Graphical Abstract: {beta}-K{sub 2}Bi{sub 8}Se{sub 13}-based nanocomposites follow a multiple-step crystallization process. Highlights: Black-Right-Pointing-Pointer K{sub 2}Bi{sub 8}Se{sub 13}-based composites consisting of nanocrystalline and amorphous phases. Black-Right-Pointing-Pointer Sintering results multiple-step crystallization with variable activation energies. Black-Right-Pointing-Pointer Thermoelectric properties follow a step-like behavior during sintering. Black-Right-Pointing-Pointer Properties are attributed to the strain relaxation, nucleation and grain growth.

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

Effect of high fluence neutron irradiation on transport properties of thermoelectrics

Thermoelectric materials were subjected to high fluence neutron irradiation in order to understand the effect of radiation damage on transport properties. This paper is relevant to the NASA Radioisotope Thermoelectric Generator (RTG) program in which thermoelectric elements are exposed to radiation over a long period of time in space missions. Selected n-type and p-type bismuth telluride materials were irradiated at the High Flux Isotope Reactor with a neutron fluence of 1.3 × 10 18 n/cm 2 (E > 0.1 MeV). The increase in the Seebeck coefficient in the n-type material was partially off-set by an increase in electrical resistivity, making the power factor higher at lower temperatures. For the p-type materials, although the Seebeck coefficient was not affected by irradiation, electrical resistivity decreased slightly. The figure of merit, zT, showed a clear drop in the 300–400 K range for the p-type material and an increase for the n-type material. Considering that the p-type and n-type materials are connected in series in a module, the overall irradiation damages at the device level were limited. Finally, these results, at neutron fluences exceeding a typical space mission, are significant to ensure that the radiation damage to thermoelectrics does not affect the performance of RTGs.

36 MATERIALS SCIENCE↗
DOE OSTI2017

New insights into the structure, chemistry, and properties of Cu 4 SnS 4

The ambient temperature structure of Cu 4 SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1 /c space group, which is isostructural with Cu 4 GeS 4 . The phase transition has also been studied with variable temperature powder X-ray diffraction and 119 Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4 SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1 . In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4 SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Collective Energy Transport of Excitons in Two-dimensional Materials

Electronic thermal transport and thermoelectric measurements are pursued in this project to obtain unique insights into the unusual collective energy transport behaviors in two-dimensional (2D) heterostructures. Electronic thermal transport and thermoelectric measurements are essential techniques for characterizing bulk superconductors by probing the heat-carrying quasi-particles. Thermoelectric and electronic thermal transport measurements are expanded in this work beyond bulk systems to probe interactions among electrons, holes, and phonons in 2D heterostructures. In one experiment, a microbridge platform is advanced to demonstrate field-effect resistive-thermometry measurements of the electronic thermal conductivity of graphene heterostructures. Together with first principles theoretical calculations and analytical models, the experimental results suggest that tunable electron coupling with flexural phonons provides a knob to control quantum matters in graphene heterostructures with broken reflection symmetry. In another experiment, the Seebeck coefficient (S) is measured to probe interlayer interactions in electron-hole bilayers that are predicted to give rise to the emergence of a variety of correlated states. As a measure of the entropy, the measured S reveals the signature of electric injection of interlayer excitons in transition metal dichalcogenide (TMD) structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermoelectric properties of BiSbTe-type alloys prepared by chill-casting and cryo-milling

The thermoelectric properties of Bi x Sb 1-x Te 3 processed through milling have been extensively studied with varied results that needs to be rationalized. Since cryo-milling is a relatively cleaner milling process compared to other milling processes, in this study we explore this technique to reduce the particle size prior to compaction to get an insight into the thermoelectric properties. We first report the results of cryomilled BiSbTe 3 compacted by spark plasmas sintering (SPS) process and show that milling leads to a change in transport behavior from ‘p’ to ‘n’ type similar to that reported for Bi 2 Te 3 . It is shown that the defects induced by milling is responsible for this change in materials behavior. We further study the effect of change in Bi to Sb ratio and excess tellurium on the thermoelectric properties when processed through cryo-milling as well as casting using a chilled copper block. Excess tellurium leads to a microstructure containing a fraction of layered eutectic that gets further fragmented during cryo-milling. Although the Seebeck coefficient does not change significantly, reflecting the cleanliness of the process, the thermal conductivity changes during hot compaction leading to an improvement of ZT. However, a comparison of all the reported results does not reveal any systematics in thermoelectric properties reflecting the difficulties with these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗