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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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531 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Tuning Thermal Stability through Dopant Size in Chemically Doped DPP–Thiophene Polymers

Molecular doping of conjugated polymers (CPs) is a key strategy for improving the performance of organic electronics devices, particularly thermoelectrics. Doped donor–acceptor (D–A) conjugated polymers, characterized by a tunable energy gap between the Fermi level and the transport band, show great promise in achieving high electrical conductivity (σ) while preserving a favorable Seebeck coefficient (S). Despite the promising performance enhancement of chemically doped D–A polymers, their thermal stability remains largely underexplored, a crucial consideration for the long-term operation of organic thermoelectric devices. In this study, we investigated the dopant size-dependent thermal stability of a diketopyrrolopyrrole-thiophene (DPP-T) D–A copolymer, utilizing two p-dopants: 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F 4 TCNQ) and Mo(tfd-CO 2 Me) 3 . Temperature-dependent UV–vis–NIR spectroscopy revealed that DPP-T/F 4 TCNQ is more prone to dedoping under a high temperature thermal stress than DPP-T/Mo(tfd-CO 2 Me) 3 . Although the F 4 TCNQ doped polymer shows higher initial in-plane conductivity than its Mo(tfd-CO 2 Me) 3 counterpart, it undergoes a conductivity loss of more than an order of magnitude after annealing at 120 °C for 30 min. In contrast, the in-plane conductivity of DPP-T/Mo(tfd-CO 2 Me) 3 remains stable under the same thermal conditions. Thermogravimetric analysis ruled out dopant sublimation as a primary contributor to dedoping, leading us to attribute the conductivity loss in F 4 TCNQ-doped DPP-T to dopant phase separation and migration. This observation was further confirmed by X-ray scattering studies and nanoscale infrared microscopy and spectroscopy studies. This work could provide further insights into the thermal stability of doped conjugated polymers and suggests that incorporating bulkier dopants is an effective strategy to enhance the thermal robustness of doped DPP-type systems.

Conjugated polymers↗
DOE OSTI2023

Entropy and Seebeck signals meet on the edges

Here, we explore the electronic entropy per particle s and Seebeck coefficient S in zigzag graphene ribbons. Pristine and edge-doped ribbons are considered using tight-binding models to inspect the role of edge states in the observed thermal transport properties. As a band gap opens when the ribbons are doped at one or both edges, due to asymmetric edge potentials, we find that s and S signals are closely related to each other: both develop sharp dip-peak line shapes as the chemical potential lies in the gap, while the ratio s/S exhibits a near-constant value equal to the elementary charge e at low temperatures. This constant ratio suggests that S can be seen as the transport differential entropy per charge, as suggested by some authors. Our calculations also indicate that measurement of s and S may be useful as a spectroscopic probe of different electronic energy scales involved in such quantities in gapped materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Transport properties and crystal structure of layered LaSb 2

LaSb 2 has a layered crystal structure along the c-axis with ~2% difference between the in-plane orthorombic a and b axes. Here, we report on the thermal conductivity, electrical resistivity, and Seebeck coefficient from 10 to 300 K as well as the magnetoresistance at 10 K. Using the van der Pauw technique on single crystal samples, the in-plane electrical resistivity tensor has been measured and it is found to be isotropic. An anisotropic crystal structure may have isotropic properties, but in the present case, the isotropic nature stems from crystal imperfection. Single crystal X-ray diffraction provides evidence of a mixing of the in-plane a- and b-directions leading to observed diffraction intensity where systematic absences are expected. Whether the underlying structural mechanism is twinning or stacking faults is unknown, but it could be the origin of the previously observed charge density wave states, and it may also explain the high unsaturating linear magnetoresistance reported here. At ambient conditions, LaSb 2 is found to be stable in air, with no sign of bulk degradation after 5 years of storage; however, some change is observed in the amorphous background scattering.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electronic, magnetic, and thermodynamic properties of the kagome layer compound FeSn

Single crystals of the single Kagome layer compound FeSn are investigated using xray and neutron scattering, magnetic susceptibility and magnetization, heat capacity, resistivity, Hall, Seebeck, thermal expansion, thermal conductivity measurements and density functional theory (DFT). FeSn is a planar antiferromagnet below T N = 365 K and exhibits ferromagnetic magnetic order within each Kagome layer. The in-plane magnetic susceptibility is sensitive to synthesis conditions. Resistivity, Hall and Seebeck results indicate multiple bands near the Fermi energy. The resistivity of FeSn is ≈ 3 times lower for current along the stacking direction than in the plane, suggesting that transport and the bulk electronic structure of FeSn is not quasi 2D. FeSn is an excellent metal with ρ(300K)/ρ(2K) values ≈100 in both directions. While the ordered state is antiferromagnetic, high temperature susceptibility measurements indicate a ferromagnetic Curie-Weiss temperature of 173 K, reflecting the strong in-plane ferromagnetic interactions. DFT calculations show a 3D electronic structure with the Dirac nodal lines along the K-H directions in the magnetic Brillouin zone about 0.3 eV below the Fermi energy, with the Dirac dispersions at the K points gapped by spin-orbit coupling except at the H point. The magnetism, however, is highly 2D with J in-plane /J out-of-plane ≈ 10. In conclusion, the predicted spin-wave spectrum is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Impact of energy filtering and carrier localization on the thermoelectric properties of granular semiconductors

Energy filtering has been widely considered as a suitable tool to increase the thermoelectric performances of several classes of materials. In its essence, energy filtering provides a way to increase the Seebeck coefficient by introducing a strongly energy-dependent scattering mechanism. Under certain conditions, however, potential barriers may lead to carrier localization, that may also affect the thermoelectric properties of a material. A model is proposed, actually showing that randomly distributed potential barriers (as those found, e.g., in polycrystalline films) may lead to the simultaneous occurrence of energy filtering and carrier localization. Localization is shown to cause a decrease of the actual carrier density that, along with the quantum tunneling of carriers, may result in an unexpected increase of the power factor with the doping level. The model is corroborated toward experimental data gathered by several authors on degenerate polycrystalline silicon and lead telluride. - Graphical abstract: In heavily doped semiconductors potential barriers may lead to both carrier energy filtering and localization. This may lead to an enhancement of the thermoelectric properties of the material, resulting in an unexpected increase of the power factor with the doping level. Highlights: Black-Right-Pointing-Pointer Potential barriers are shown to lead to carrier localization in thermoelectric materials. Black-Right-Pointing-Pointer Evidence is put forward of the formation of a mobility edge. Black-Right-Pointing-Pointer Energy filtering and localization may explain the enhancement of power factor in degenerate semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Competing dopants grain boundary segregation and resultant seebeck coefficient and power factor enhancement of thermoelectric calcium cobaltite ceramics

Here, the present work demonstrates the feasibility of increasing the values of Seebeck coefficient S and power factor of calcium cobaltite Ca 3 Co 4 O 9 ceramics through competing dopant grain boundary segregation. The nominal chemistry of the polycrystalline material system investigated is Ca 3–x Bi x Ba y Co 4 O 9 with simultaneous stoichiometric substitution of Bi for Ca and non-stoichiometric addition of minute amounts of Ba. There is continuous increase of S due to Bi substitution and Ba addition. The electrical resistivity also changes upon doping. Overall, the power factor of best performing Bi and Ba co-doped sample is about 0.93 mW m –1 K –2 , which is one of the highest power factor values ever reported for Ca 3 Co 4 O 9 , and corresponds to a factor of 3 increase compared to that of the baseline composition Ca 3 Co 4 O 9 . Systematic nanostructure and chemistry characterization was performed on the samples with different nominal compositions. When Bi is the only dopant in Ca 3 Co 4 O 9 , it can be found at both the grain interior and the grain boundaries GBs as a result of segregation. When Bi and Ba are added simultaneously as dopants, competing processes lead to the segregation of Ba and depletion of Bi at the GBs, with Bi present only in the grain interior. Bi substitution in the lattice increases the S at both the low and high temperature regimes, while the segregation of Ba at the GBs dramatically increase the S at low temperature regime.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Polycrystalline ZrTe 5 Parametrized as a Narrow-Band-Gap Semiconductor for Thermoelectric Performance

The transition-metal pentatellurides HfTe5 and ZrTe5 have been studied for their exotic transport properties with much debate over the transport mechanism, band gap, and cause of the resistivity behavior, including a large low-temperature resistivity peak. Single crystals grown by the chemical-vapor-transport method have shown an n-p transition of the Seebeck coefficient at the same temperature as a peak in the resistivity. We show that behavior similar to that of single crystals can be observed in iodine-doped polycrystalline samples but that undoped polycrystalline samples exhibit drastically different properties: they are p type over the entire temperature range. Additionally, the thermal conductivity for polycrystalline samples is much lower, 1.5 Wm -1 K -1 , than previously reported for single crystals. It is found that the polycrystalline ZrTe 5 system can be modeled as a simple semiconductor with conduction and valence bands both contributing to transport, separated by a band gap of 20 meV. This model demonstrates to first order that a simple two-band model can explain the transition from n- to p-type behavior and the cause of the anomalous resistivity peak. Combined with the experimental data, the two-band model shows that carrier concentration variation is responsible for differences in behavior between samples. Using the twoband model, the thermoelectric performance at different doping levels is predicted, finding zT =0.2 and 0.1 for p and n type, respectively, at 300 K, and zT= 0.23 and 0.32 for p and n type at 600 K. Given the reasonably high zT that is comparable in magnitude for both n and p type, a thermoelectric device with a single compound used for both legs is feasible.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Refining the two-band model for highly compensated semimetals using thermoelectric coefficients

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electronlike and holelike carriers. However, it rarely offers practical insight into magnetothermoelectric properties. Here, in this work, we report the field dependence of thermoelectric (TE) coefficients in a highly compensated semimetal NbSb 2 , where we find the Seebeck (𝑆 𝑥⁢𝑥 ) and Nernst (𝑆 𝑥⁢𝑦 ) coefficients increase quadratically and linearly with applied magnetic field, respectively. Such field dependence was predicted in previous work that studied a system of two parabolic bands, within semiclassical Boltzmann transport theory when the following two conditions are simultaneously met: 𝜔 𝑐 ⁢𝜏 ≫ 1 and tan ⁡𝜃 𝐻 ≪ 1, where 𝜔 𝑐 and 𝜏 refer to the cyclotron frequency and relaxation time, respectively, and 𝜃 𝐻 is the Hall angle. Under these conditions, we find the field dependence of the TE coefficients directly provides a relation between the electronlike (𝑛 𝑒 ) and holelike (𝑛 ℎ ) carrier densities, which in turn can be used to refine two-band model fitting. With this, we find the compensation factor ($\frac{|Δ⁢𝑛|}{𝑛_{𝑒}}$, where Δ⁢𝑛 = 𝑛 𝑒 −𝑛 ℎ ) of NbSb 2 is two orders of magnitude smaller than what was found in unrestricted fitting, resulting in a larger saturation-field scale for magnetoresistance. Within the same framework of the semiclassical theory, we also deduce that the thermoelectric Hall angle tan⁡ 𝜃 𝛾 = $\frac{𝑆_{𝑥⁢𝑦}}{𝑆_{𝑥⁢𝑥}}$ can be expressed as ($\frac{Δ⁢𝑛}{𝑛_{𝑒}}$ ×𝜔 𝑐 ⁢𝜏) −1 , which serves as a parameter to predict the degree of compensation. Our findings offer crucial insights into identifying empirical conditions for field-induced enhancement of TE performance and into engineering-efficient thermoelectric devices based on semimetallic materials.

electrical conductivity↗
DOE OSTI2017

Crystallization and Thermoelectric Transport in Semiconductor Micro- and Nanostructures Under Extreme Conditions

This project focused on thermoelectric transport in semiconductor micro and nanostructures where moderate and typical operating voltages and currents lead to extreme thermal gradients and current densities. Models that describe behavior of semiconducting materials typically assume an equilibrium condition or slight deviations from it. In these cases the generation-recombination processes are assumed to have reached a local equilibrium for a given temperature. Hence, free carrier concentrations and their mobilities, band-gap, thermal conductivity, thermoelectric properties, mobility of atoms and mechanical properties of the material, can be described as a function of temperature. In the case of PN junctions under electrical bias, carrier concentrations can change up to ~ 1020 cm-3 and a drift-diffusion approximation is typically used to obtain the carrier concentrations while assuming that the material properties do not change. In non-equilibrium conditions, the assumption that the material properties remain the same may not be valid. While the increased conduction-band electron concentration may not have a drastic effect on the material, large hole concentration is expected to soften the material as ‘a hole’ comes into existence as a broken bond in the lattice. As the hole density approaches 1022 cm-3, the number of bonds holding the lattice together is significantly reduced, making it easier to break additional bonds, reduce band-gap and inhibit phonon transport. As these holes move away from where they were generated, local properties are expected to deviate significantly from the equilibrium case. Hence, temperature alone is not sufficient to describe the behavior of the material. The behavior of the solid material close to a molten region (liquid-solid interfaces) is also expected to deviate from the equilibrium case as a function of hole injection rate, which can be drastically increased or decreased in the presence of an electric field. In the past years we have investigated the possible thermoelectric explanation of asymmetric melting of self-heated Si micro-structures using equilibrium materials’ properties that exist in the literature. We have analyzed the contribution of the electrons and the holes and identified the generation-transport-recombination of minority carriers (GTR) as the reason for an extreme change in the thermal profile in presence of strong generation and electric field. A more complete analysis required construction of models that capture the individual generation and recombination processes to understand the thermal profile as well as the possibility of electronic softening and non-equilibrium melting of the structure below melting temperature. The possibility of melting a material at a lower temperature breaks the correlation between the atomic mobility and the kinetic energy in the system for a given temperature and may allow alternative growth processes. This may also be the mechanism behind ‘amorphization-without-melting in layered structures heated with laser pulses’ that has been reported earlier. The conventional models for semiconductors are constructed for low temperature operation and their projections to higher temperatures do not yield reasonable carrier concentrations. Using these models, the free hole concentrations are calculated to be on the order of 1019 cm-3 at melting, which also do not correlate well with the latent heat of fusion. The melt is expected to correspond to broken bond concentrations on the order of the atomic density (~5x1022 cm-3 for Silicon). Hence, using conventional models the thermoelectric contribution expected from the GTR process is estimated to be much smaller than it likely is. Our work focused on improving the computational models and electrical characterization of materials and devices to better understand thermoelectric trabsport under extremen thermal gradients and current densities. Specifically, during this project, we have - Expanded our computational models to include self-consistent solution of Poisson charge equation (together with current and heat equations currently solved) for improved accuracy of role of bipolar conduction, - Developed a crystallization model incorporating experimentally determined nucleation rates and growth velocities to enable simulation of grain growth, growth-from-melt, filament formation and retention, - Performed high-temperature characterization of relevant materials (including metal contacts, interfacial and insulation layers); electrical and thermal conductivities, Seebeck coefficient, carrier mobility and concentration, - Performed High-speed device-level characterization of metastable amorphous and crystalline phases, crystallization and amorphization dynamics, melting and crystalline growth-from-melt, - Observed and characterized formation of microplasmas in electrically stressed ZnO nanoforests.

36 MATERIALS SCIENCE↗