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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

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

Spin-dependent Seebeck and Nernst effects in an ideal skyrmion gas

In this work, we theoretically and numerically study spin-dependent Seebeck and Nernst effects in 2D ferromagnetic materials with the topological spin texture (skyrmion and vortex) ideal gas. From the numerical solution of the matrix Boltzmann equation for a nonequilibrium distribution function and the Lippmann–Schwinger equation for a T-matrix we find the strong nonlinear behaviors in the thermoelectric coefficients depending on skyrmion/vortex diameters and electron concentrations. In particular, the dramatic dependences in the Seebeck and Nernst coefficients take place at larger magnetic texture sizes where the abrupt sign flip in the vortex Seebeck and Nernst coefficients occurs in the narrow region of electron concentrations. In this case the normalized Nernst coefficient changes from +5 to -7. The spin-dependent thermoelectric coefficients are proportional to T at low temperatures for all skyrmion/vortex sizes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic freeze-out and anomalous Hall effect in ZrTe 5

The ultra-quantum limit is achieved when a magnetic field confines an electron gas in its lowest spin-polarised Landau level. Here we show that in this limit, electron doped ZrTe 5 shows a metal-insulator transition followed by a sign change of the Hall and Seebeck effects at low temperature. We attribute this transition to a magnetic freeze-out of charge carriers on the ionized impurities. The reduction of the charge carrier density gives way to an anomalous Hall response of the spin-polarised electrons. This behavior, at odds with the usual magnetic freeze-out scenario, occurs in this Dirac metal because of its tiny Fermi energy, extremely narrow band gap and a large g-factor. We discuss the different possible sources (intrinsic or extrinsic) for this anomalous Hall contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2010

Crystal Lattice Controlled SiGe Thermoelectric Materials with High Figure of Merit

Direct energy conversion between thermal and electrical energy, based on thermoelectric (TE) effect, has the potential to recover waste heat and convert it to provide clean electric power. The energy conversion efficiency is related to the thermoelectric figure of merit ZT expressed as ZT=S(exp 2)(sigma)T/Kappa, T is temperature, S is the Seebeck coefficient, sigma is conductance and Kappa is thermal conductivity. For a lower thermal conductivity Kappa and high power factor (S(exp 2)(sigma)), our current strategy is the development of rhombohedrally strained single crystalline SiGe materials that are highly [111]-oriented twinned. The development of a SiGe "twin lattice structure (TLS)" plays a key role in phonon scattering. The TLS increases the electrical conductivity and decreases thermal conductivity due to phonon scattering at stacking faults generated from the 60 X rotated primary twin structure. To develop high performance materials, the substrate temperature, chamber working pressure, and DC sputtering power are controlled for the aligned growth production of SiGe layer and TLS on a c-plane sapphire. Additionally, a new elevated temperature thermoelectric characterization system, that measures the thermal diffusivity and Seebeck effect nondestructively, was developed. The material properties were characterized at various temperatures and optimized process conditions were experimentally determined. The present paper encompasses the technical discussions toward the development of thermoelectric materials and the measurement techniques.

Kim, Hyun-Jung↗
DOE OSTI2020

Spin-Dependent Thermoelectric Power of Nanoislands

The Seebeck effect explains the generation of electric voltage as a result of a temperature gradient. Its efficiency, defined as the ratio of the generated electric voltage to the temperature difference, is sensitive to local inhomogeneities that alter the scattering rate and the density of the conduction electrons. Spin-polarized Seebeck tunneling generates a distinct thermovoltage in spin-up and spin-down charge transport channels, which, as a key to spin caloritronics, focuses on transport phenomena related to spin and heat. Here, we report spatially resolved measurement of the spin-dependent thermovoltage in a tunneling junction formed by ferromagnetic Co nanoislands and a Ni tip using spin-dependent scanning tunneling thermovoltage microscopy (SP-STVthM). We resolve the nanoscale thermoelectric powers with respect to spin polarization, nanoisland size, stacking order of Co layers on a Cu substrate, and local sample heterogeneities. The observed thermally generated spin voltages are supported by first-principles and model calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnon spin current from a non-collinear magnetic phase in a compensated rare earth ferrimagnet

The rare earth iron garnets have been commonly treated like ferromagnets due to the strong exchange coupling between the Fe3+ sublattices. However, the exchange coupling between the rare earth (RE) and transition metal (TM) in the RE-TM compounds is relatively weak and cannot hold the magnetic moments rigidly in a collinear state upon effective anisotropy energy. In this work, we show that a non-collinear magnetic phase is readily presented for a rare earth ferrimagnetic insulator, gadolinium iron garnet (GdIG), when a small magnetic field (H) is applied in the hard axis. We excite magnons from both the collinear and non-collinear magnetic configuration in GdIG via the spin Seebeck effect and detect these magnons in the adjacent normal metal. The comparison between the collinear and non-collinear magnetic configurations reveals a comparable magnon compensating temperature (TMM) for both cases. Moreover, as temperature decreases, the in-plane component of the magnon from the non-collinear case enhances and becomes comparable with that of the collinear case at TMM, representing the dominant role Gd3+ 4f spin plays at low T. Our study shows a wide magnetic tunability in the compensated ferrimagnetic insulator, which offers a myriad of opportunities for magnonic applications.

Physics↗
DOE OSTI2020

Leveraging Sequential Doping of Semiconducting Polymers to Enable Functionally Graded Materials for Organic Thermoelectrics

With the ability to modulate electronic properties through molecular doping coupled with ease in processability, semiconducting polymers are at the forefront in enabling organic thermoelectric devices for thermal energy management. In contrast to uniform thermoelectric material properties, an alternative route focuses on functionally graded materials (FGMs) where one spatially controls and optimizes transport properties across the length of a thermoelectric material. While primarily studied in the context of inorganic materials, the concept of FGMs for organic thermoelectrics has not been explored. Herein, we introduce how molecular doping of semiconducting polymers enables spatial compositional control of thin-film FGMs. Specifically, we utilize sequential vapor doping of poly[2,5-bis(3-tetradecylthiophen-2-yl) thieno [3,2-b]thiophene] (PBTTT) with the small molecule acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) to fabricate the simplest form of FGMs – double- segmented thin films. The two thin-film segments are of equal length (7.5 mm), but each set to different doping levels. Our study focuses on understanding the thermoelectric properties (Seebeck coefficient, α, and electronic conductivity, σ) and structural properties (through X-ray scattering, UV-vis-NIR spectroscopy, and Raman spectroscopy) within and across the two segments. We observe the presence of a small diffuse interfacial region of 0.5 – 1 mm between the two segments where the doping level and transport properties vary continuously. Despite the diffuse interface, the measured effective Seebeck coefficient (αeff) across the two segments is simply the average of α within each segment. Importantly, this experimental result is consistent with reported mathematical models describing αeff in graded thermoelectric materials. Finally, our results demonstrate the facile fabrication and characterization of functionally graded organic thermoelectric materials, providing guidelines for further development on more complex FGMs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic Layer Thermopiles: Comprehensive static calibration, comparison and application in subsonic and supersonic flows

Here, this paper compares the calibration of different heat flux sensors in radiation- and convection-based sub- and supersonic operation. First, four heat flux sensors based on different principles: ALTP (Transverse Seebeck Effect), HFM-8E (differential-layer device), coaxial Thermocouple and a TG-2000 (circular-foil gage) are calibrated in a laser-based radiation setup. In a second step, all heat flux sensors are compared with a slug-calorimeter within a subsonic convection-dominated facility based on stagnation-point measurements of an impinging hot air jet. The obtained results indicate that a sensitivity transfer between a radiative calibrated sensor used in a mainly convective environment is not always possible and can lead to significant, systematic errors. Calibration in a subsonic shear flow with thermocouple readings demonstrate small divergence from the manufacturer provided sensitivity. Finally, supersonic testing with high frequency shock-boundary layer interactions highlight the need for ALTP rather than the conventional use of thermocouple arrays to resolve the high frequency phenomena associated with shock boundary layer interactions.

42 ENGINEERING↗
DOE OSTI2021

Large magnon-induced anomalous Nernst conductivity in single-crystal MnBi

Thermoelectric modules are a promising approach to energy harvesting and efficient cooling. In addition to the longitudinal Seebeck effect, transverse devices utilizing the anomalous Nernst effect (ANE) have recently attracted interest. For high conversion efficiency, it is required that the material have a large ANE thermoelectric power and low electrical resistance, which lead to the conductivity of the ANE. ANE is usually explained in terms of intrinsic contributions from Berry curvature. Our observations suggest that extrinsic contributions also matter. Studying single-crystal manganese-bismuth (MnBi), we find a high ANE thermopower (~10 μV/K) under 0.6 T at 80 K, and a transverse thermoelectric conductivity of over 40 A/Km. With insight from theoretical calculations, we attribute this large ANE predominantly to a new advective magnon contribution arising from magnon-electron spin-angular momentum transfer. We propose that introducing a large spin-orbit coupling into ferromagnetic materials may enhance the ANE through the extrinsic contribution of magnons.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Conformal High-Power-Density Half-Heusler Thermoelectric Modules: A Pathway toward Practical Power Generators

Thermoelectric generators (TEGs) exploiting the Seebeck effect provide a promising solution for waste heat recovery. Among the large number of thermoelectric (TE) materials, half-Heusler (hH) alloys are leading candidates for medium- to high-temperature power generation applications. However, the fundamental challenge in this field has been inhomogeneous material properties at large wafer diameters, insufficient power output from the modules, and rigid form factors of TE modules. This has restricted the transition of TEGs in practical applications for over three decades. Here, we successfully demonstrate large diameter wafers with uniform TE properties, high-power conformal hH TE modules for high-temperature application, and their direct integration on flue gas platforms, such as cylindrical tubes, to form large area flexible TEGs. This new conformal architecture design provides a breakthrough toward medium-/high-temperature TEGs over the conventional BiTe- and polymer-based flexible TEG design. In this work, a variable fill factor and greater flexibility due to the conformal design result in higher device performance as compared to conventional rigid TEG devices. Modules with 72-couple hH legs exhibit a device high-power-density of 3.13 W cm-2 and a total output power of 56.6 W under a temperature difference of 570 degrees C. These results provide a promising pathway toward widespread utilization of thermoelectric technology into the waste heat recovery application and will have a significant impact on the development of practical thermal to electrical converters.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Flat epitaxial quasi-1D phosphorene chains

The emergence of peculiar phenomena in 1D phosphorene chains (P chains) has been proposed in theoretical studies, notably the Stark and Seebeck effects, room temperature magnetism, and topological phase transitions. Attempts so far to fabricate P chains, using the top-down approach starting from a few layers of bulk black phosphorus, have failed to produce reliably precise control of P chains. We show that molecular beam epitaxy gives a controllable bottom-up approach to grow atomically thin, crystalline 1D flat P chains on a Ag(111) substrate. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory calculations reveal that the armchair-shaped chains are semiconducting with an intrinsic 1.80 ± 0.20 eV band gap. This could make these P chains an ideal material for opto-electronic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Third harmonic characterization of antiferromagnetic heterostructures

Abstract Electrical switching of antiferromagnets is an exciting recent development in spintronics, which promises active antiferromagnetic devices with high speed and low energy cost. In this emerging field, there is an active debate about the mechanisms of current-driven switching of antiferromagnets. For heavy-metal/ferromagnet systems, harmonic characterization is a powerful tool to quantify current-induced spin-orbit torques and spin Seebeck effect and elucidate current-induced switching. However, harmonic measurement of spin-orbit torques has never been verified in antiferromagnetic heterostructures. Here, we report harmonic measurements in Pt/ α -Fe 2 O 3 bilayers, which are explained by our modeling of higher-order harmonic voltages. As compared with ferromagnetic heterostructures where all current-induced effects appear in the second harmonic signals, the damping-like torque and thermally-induced magnetoelastic effect contributions in Pt/ α -Fe 2 O 3 emerge in the third harmonic voltage. Our results provide a new path to probe the current-induced magnetization dynamics in antiferromagnets, promoting the application of antiferromagnetic spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗
DOE OSTI2020

Spin current generation and detection in uniaxial antiferromagnetic insulators

Spin current represents a flow of spin angular momentum and does not require movement of charges. Magnetic insulators can therefore work as a source as well as a medium of spin currents, which has been established in ferrimagnetic insulators. Here, we report recent progress in the generation and electrical detection of spin currents in uniaxial antiferromagnetic insulators carried by antiferromagnetic magnons, both thermally and resonantly excited, respectively, via the spin Seebeck effect and antiferromagnetic spin pumping by subterahertz microwaves. These findings open up many exciting possibilities of potential antiferromagnetic applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A perspective on two-dimensional van der Waals opto-spin-caloritronics

Two-dimensional (2D) van der Waals magnetic semiconductors displaying controllable ferromagnetism at room temperature form atomically sharp interfaces with various substrates. Such heterostructures create platforms for understanding spin-dependent phenomena across interfaces and surfaces for high-performance technological applications. Combining these 2D magnets with light and the spin Seebeck effect (SSE) in-state-of-the-art thermo-opto-spin studies forms a new paradigm in the field of spin-caloritronics that harnesses light as the new heat. In this Perspective, we detail how to exploit recent advances in 2D van der Waals materials to boost the SSE and propose a new strategy for optically controlled SSE in 2D magnetic semiconductor-based heterostructures with the intent to establish the research thrust of “opto-spin-caloritronics.”

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Thermally generated magnonic spin currents in a polycrystalline gadolinium iron garnet thin film with perpendicular magnetic anisotropy

Rare-earth iron garnets (REIGs) are the benchmark systems for magnonics, including the longitudinal spin Seebeck effect (LSSE). While most research has focused on single-crystalline REIGs on complimentary garnet substrates, moving to more, cost-effective complementary metal-oxide semiconductor (CMOS)-compatible substrates is important to integrate REIG thin films with existing technology. In this regard, we grow a 130 nm-thick polycrystalline gadolinium iron garnet (GdIG) film on the Si/SiO2 substrate and investigate the temperature-dependent LSSE. Interestingly, the polycrystalline GdIG film exhibits perpendicular magnetic anisotropy (PMA) at room temperature which is induced by tensile in-plane (IP)-strain originating from the thermal-expansion mismatch between the GdIG film and the substrate during rapid thermal annealing. Further, a spin-reorientation transition from the out-of-plane IP direction below TS = 180 K is observed. Additionally, the film reveals a magnetic compensation temperature, TComp, of ≈240 K. The LSSE voltage not only demonstrates a sign-inversion around TComp, but also shows noticeable changes around TS. As compared to a single-crystalline GdIG film, the lower LSSE voltage for the polycrystalline GdIG is attributed to the higher effective magnetic anisotropy and enhanced magnon scattering at the grain boundaries. Our study not only paves the way for the cost-effective growth of CMOS-compatible REIG-based systems with PMA for magnonic memory and information processing applications, but also highlights the fact that the spincaloritronic and spin-insulatronic properties of the polycrystalline REIGs follow those of their single-crystalline counterparts with reduced spin-to-charge conversion efficiency through LSSE which can be tuned further by controlling the average gran size and interface engineering.

Physics↗
DOE OSTI2020

Spontaneous Nernst effect in the iron-based superconductor Fe 1+y Te 1–x Se x

We present a study of the Nernst effect in an iron-based superconductor with a nontrivial band topology Fe 1+y Te 1–x Se x . A nonzero Nernst signal is observed in a narrow temperature region around the superconducting transition temperature Tc at a zero field. This anomalous Nernst signal shows symmetric dependence on the external magnetic field and indicates an unconventional vortex contribution in an s-wave superconductor with a strong spin-orbit coupling, which is originated from the local magnetic moments of the interstitial Fe atoms. Furthermore, our experiments also provide the first evidence of a locally broken time-reversal symmetry in bulk Fe 1+y Te 1–x Se x single crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Observation of Magnon Polarization

We measure the mode-resolved direction of the precessional motion of the magnetic order, i.e.,magnon polarization, via the chiral term of inelastic polarized neutron scattering spectra. The magnon polarization is a unique and unambiguous signature of magnets and is important in spintronics, affecting thermodynamic properties such as the magnitude and sign of the spin Seebeck effect. However, it has never been directly measured in any material until this work. The observation of both signs of magnon polarization in Y 3 Fe 5 O 12 also gives direct proof of its ferrimagnetic nature. The experiments agree very well with atomistic simulations of the scattering cross section.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗