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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effects of fast and thermal neutron irradiation on Ga-polar and N-polar GaN diodes

Studies of the radiation tolerance and electrical behavior of gallium nitride (GaN) based devices are important for the next generation of high-power and high-voltage electronics that may be subjected to harsh environments such as nuclear reactor and fusion facilities, particle accelerators, and post-denotation environments. Here, in this work, we study the behavior of Ga-polar and N-polar GaN Schottky diodes before and after exposure to fast and thermal + fast neutrons. Temperature-dependent current–voltage (I–V) and circular transmission line method (CTLM) measurements were used to study the electrical characteristics. A strong reduction in reverse leakage current and an increase in differential resistance in forward bias were observed after neutron irradiation. Thermionic emission (TE), Frenkel–Poole (FP) emission, and Fowler–Nordheim (FN) tunneling models were used to explain the forward and reverse I–V characteristics pre- and post-irradiation. The study confirms that Ga-polar and N-polar GaN Schottky diodes exhibit different electrical responses to fast and thermal neutron irradiations. The reverse bias characteristics of N-polar diodes are less affected after the fast neutron irradiation compared to Ga-polar diodes, while in the forward bias region, the electrical behavior after fast and thermal neutron irradiations is similar in Ga-polar and N-polar diodes. The results indicate that the role of orientation should be considered in the design of GaN-based radiation-tolerant electronics.

42 ENGINEERING↗
DOE OSTI2024

Ion concentration polarization causes a nearly pore-length-independent conductance of nanopores

There has been a great amount of interest in nanopores as the basis for sensors and templates for preparation of biomimetic channels as well as model systems to understand transport properties at the nanoscale. The presence of surface charges on the pore walls has been shown to induce ion selectivity as well as enhance ionic conductance compared to uncharged pores. Here, using three-dimensional continuum modeling, we examine the role of the length of charged nanopores as well as applied voltage for controlling ion selectivity and ionic conductance of single nanopores and small nanopore arrays. First, we present conditions where the ion current and ion selectivity of nanopores with homogeneous surface charges remain unchanged, even if the pore length decreases by a factor of 6. This length-independent conductance is explained through the effect of ion concentration polarization (ICP), which modifies local ionic concentrations, not only at the pore entrances but also in the pore in a voltage-dependent manner. We describe how voltage controls the ion selectivity of nanopores with different lengths and present the conditions when charged nanopores conduct less current than uncharged pores of the same geometrical characteristics. The manuscript provides different measures of the extent of the depletion zone induced by ICP in single pores and nanopore arrays, including systems with ionic diodes. In conclusion, the modeling shown here will help design selective nanopores for a variety of applications where single nanopores and nanopore arrays are used.

Cain, DaVante↗
DOE OSTI2020

Helicity-dependent extension of the McLerran–Venugopalan model

We construct a generalization of the McLerran-Venugopalan (MV) model including helicity effects for a longitudinally polarized target (a proton or a large nucleus). The extended MV model can serve as the initial condition for the helicity generalization of the JIMWLK evolution equation constructed in our previous paper, as well as for calculation of helicity-dependent observables in the quasi-classical approximation to QCD.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Spin phase diagram of the interacting quantum Hall liquid

Measurement of the ground-state spin polarization of quantum systems offers great potential for the discovery and characterization of correlated electronic states. However, spin polarization measurements have mainly involved optical and NMR techniques that perturb the delicate ground states and, for quantum Hall systems, have provided conflicting results. In this work we present spin-resolved pulsed tunnelling (SRPT) that precisely determines the phase diagram of the ground-state spin polarization as a function of magnetic field and Landau level (LL) filling factor ($ν$) with negligible perturbation to the system. Our phase diagram shows a variety of polarized, unpolarized and topological spin states in the lowest (N = 0) LL, which can largely be described by a weakly interacting composite fermion (CF) model7. However, the phase diagram shows unexpected behaviour in the N = 1 LL. We observe fully polarized $ν$ = 5/2 and 8/3 states but a partially depolarized $ν$ = 7/3 state. This behaviour deviates from the conventional theoretical picture of weakly interacting fractional quasiparticles, but instead suggests unusual electronic correlations and the possibility of new non-Abelian phases. The results establish SRPT as a powerful technique for investigating correlated electron phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Screening of Polar Electron-Phonon Interactions near the Surface of the Rashba Semiconductor BiTeCl

Understanding electron-phonon coupling in noncentrosymmetric materials is critical for controlling the internal fields which give rise to Rashba interactions. We apply time- and angle-resolved photoemission spectroscopy (trARPES) to study coherent phonons in the surface and bulk regions of the polar semiconductor BiTeCl. Aided by \textit{ab initio} calculations, our measurements reveal the coupling of out-of-plane $A_1$ modes and an in-plane $E_2$ mode. By considering how these modes modulate the electric dipole moment in each unit cell, we show that the polar $A_1$ modes are more effectively screened in the metallic surface region, while the non-polar $E_2$ mode couples in both regions. Finally, in addition to informing strategies to optically manipulate Rashba interactions, this work has broader implications for the behavior of electron-phonon coupling in systems characterized by inhomogeneous dielectric environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mitigating the optical depth degeneracy using the kinematic Sunyaev-Zel’dovich effect with CMB-S4 data

The epoch of reionization is one of the major phase transitions in the history of the universe, and is a focus of ongoing and upcoming cosmic microwave background (CMB) experiments with improved sensitivity to small-scale fluctuations. Reionization also represents a significant contaminant to CMB-derived cosmological parameter constraints, due to the degeneracy between the Thomson-scattering optical depth, $\tau$, and the amplitude of scalar perturbations, $A_s$. This degeneracy subsequently hinders the ability of large-scale structure data to constrain the sum of the neutrino masses, a major target for cosmology in the 2020s. In this work, we explore the kinematic Sunyaev-Zel'dovich (kSZ) effect as a probe of reionization, and show that it can be used to mitigate the optical depth degeneracy with high-sensitivity, high-resolution data from the upcoming CMB-S4 experiment. We discuss the dependence of the kSZ power spectrum on physical reionization model parameters, as well as on empirical reionization parameters, namely $\tau$ and the duration of reionization, $\Delta z$. We show that by combining the kSZ two-point function and the reconstructed kSZ four-point function, degeneracies between $\tau$ and $\Delta z$ can be strongly broken, yielding tight constraints on both parameters. We forecast $\sigma(\tau) = 0.003$ and $\sigma(\Delta z) = 0.25$ for a combination of CMB-S4 and Planck data, including detailed treatment of foregrounds and atmospheric noise. The constraint on $\tau$ is nearly identical to the cosmic-variance limit that can be achieved from large-angle CMB polarization data. The kSZ effect thus promises to yield not only detailed information about the reionization epoch, but also to enable high-precision cosmological constraints on the neutrino mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Flexoinduced ferroelectricity in low-dimensional transition metal dichalcogenides

We developed a Landau-type theory for the description of polar phenomena in low-dimensional transition metal dichalcogenides (TMDs), specifically exploring the flexoelectric origin of the polarization induced by a spontaneous bending and by inversion symmetry breaking due to the interactions with substrate. We consider the appearance of the spontaneous out-of-plane polarization due to the flexoelectric coupling with the strain gradient of the spontaneous surface rippling and surface-induced piezoelectricity. Additionally, performed calculations proved that the out-of-plane spontaneous polarization, originating from the flexoelectric effect in a rippled TMD, is bistable and reversible by a nonuniform electric field. In contrast, the spontaneous polarization induced by a misfit strain and symmetry-sensitive surface-induced piezoelectric coupling, cannot be reversed by an external electric field. Special attention is paid to the spectral analysis of the linear dielectric susceptibility and gain factor, which enhancement is critically important for the observation of the polar phenomena in low-dimensional TMDs by the surface-enhanced vibrational spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Direct current response of a thin scCVD diamond detector under increased applied field to 14.1 MeV neutrons

An avalanche effect yielding inherent gain can be exploited in thin, single-crystal chemical vapor deposition (scCVD) diamond. It occurs when a high enough bias is applied across the diamond thickness while avoiding breakdown. This charge multiplication effect was studied previously with alpha particles and heavy ions either by using the transient current technique or by measuring the energy spectrum. The measurements we obtained to evaluate the charge multiplication performance of a 10 μm thick scCVD diamond detector used a novel approach—we employed an electrometer to characterize the response of the detector by performing directly coupled current measurements (time-averaged charge, at 1 Hz sampling) when exposed to 14.1 MeV neutrons from deuterium-tritium fusion. We measured both the dark and irradiated currents from the detector over a range of applied displacement field values from 2 to 75 V/μm. A histogram method with central mean and standard deviation width was used to determine the current over each measurement duration typically from 100 to 300 seconds. The dark-subtracted irradiated current (i.e., contrast) was used to evaluate the gain of the detector at each applied displacement field. The contrast at an applied displacement field between 15 and 20 V/μm was higher than the expected linear increase in contrast proportional to the increased applied bias, indicating the possible presence of avalanche events in the diamond. The detector response also indicated possible polarization and charge depletion effects. These results provide an opportunity to further explore the use of thin scCVD diamond as a fast neutron current mode detector with inherent gain.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Strain–Chemical Gradient and Polarization in Metal Halide Perovskites

Metal halide perovskites (MHPs) have attracted broad research interest due to their outstanding optoelectronic performance. This performance has been attributed in part to the presence of polarization in these materials. However, the precise effects of chemical environment and strain condition on the polar states in MHPs have largely been missing. Herein it is revealed for the first time that chemical gradient is directly coupled with strain gradient in CH 3 NH 3 PbI 3 . This strain–chemical gradient induces an electric polarization that can potentially affect charge carrier dynamics. Furthermore, it is unveiled that this electric polarization—unlike ferroelectricity that only exists in noncentrosymmetric materials—can be present in both tetragonal and cubic phases of CH 3 NH 3 PbI 3 . This suggests that the strain–chemical gradient induced polarization is a more convincing explanation of the outstanding photovoltaic properties of MHPs than the hotly debated ferroelectric polarization. Finally, a mechanism of how this polarization impacts photovoltaic action is proposed, which offers insightful advances in the development of MHPs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Realization of semiconducting layered multiferroic heterojunctions via asymmetrical magnetoelectric coupling

Two-dimensional (2D) semiconducting multiferroics that can effectively couple magnetic and polarization (P) orders have great interest for both fundamental research and technological applications in nanoscale, which are, however, rare in nature. In this work, we propose a general mechanism to realize semiconducting 2D multiferroics via van der Waals (vdW) heterojunction engineering, as demonstrated in a typical heterostructure consisting of magnetic bilayer CrI 3 (bi-CrI 3 ) and ferroelectric monolayer In 2 Se 3 . Interestingly, the novel indirect orbital coupling between Se 4p and Cr 3d orbitals, intermediated by the interfacial I 5p orbitals, is switchable in the opposite P configurations, resulting in an unexpected mechanism of strong asymmetrical magnetoelectric coupling. Therefore, along with the noticeable ferroelectric energy barrier induced by In 2 Se 3 , the realization of opposite magnetic orders in opposite P configurations can eventually result in the novel multiferroicity in bi– CrI 3 /In 2 Se 3 . Finally, we demonstrate that our mechanism can generally be applied to design other vdW multiferroics even with tunable layer thickness.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Measuring Solvation Interactions of Deep Eutectic Solvents Formed by Metal Chlorides and an Imidazolium Salt by Inverse Gas Chromatography

Deep eutectic solvents (DESs) represent a class of solvents that offer a number of advantages including minimal toxicity, affordability, low vapor pressure, and simple, environmentally friendly preparation methods. They have found utility in areas, such as gas absorption, metal plating, and extractions. However, the relationship between their solvation properties and chemical composition remains poorly understood. In this study, a broad range of Type I DESs composed of metal chlorides and an imidazolium salt were prepared, employed as gas chromatographic stationary phases, and characterized using the Abraham solvation parameter model by inverse gas chromatography. The Abraham solvation parameter model allows for the study of DES solvation properties and the effects of varying structural components on system constants using a linear-free energy relationship. The DESs were investigated by systematically varying their composition, including the type of metal chloride and the molar ratio between the metal chloride and the imidazolium salt. The results show that hydrogen bond acidity, hydrogen bond basicity, and dipolarity/polarizability interactions are strongly influenced by the type of metal chloride within the DES and the ratio of metal chloride to imidazolium salt in the eutectic mixture. Furthermore, a column pretreatment procedure is presented that enables the effective coating of highly polar DESs onto open tubular capillary gas chromatography columns.

deep eutectic solvent↗
DOE OSTI2022

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

42 ENGINEERING↗
DOE OSTI2020

Flue Gas CO 2 Capture via Electrochemically Mediated Amine Regeneration: Desorption Unit Design and Analysis

We analyzed the performance of an electrochemical desorption unit to be implemented in an electrochemically mediated amine regeneration (EMAR) process, which separates CO 2 and regenerates the amine upon modulation of a targeted species that complexes with the amine molecules. Using a simplified one-dimensional boundary layer model, we combined the kinetic expressions of the faradaic reactions with mass transfer effects to analyze the polarization behavior of the flow cell. Mass transfer limitations become dominant at high current densities, leading to increases in energy consumption. An understanding of scaling laws with key parameters, such as the Sherwood number, is required to achieve high power operation with minimal mass transfer losses. Because the EMAR chemistry is sensitive to temperature, heat distribution in the unit is also examined. Our results indicate that the desorption performance increases with addition of a high-temperature heat source. Additionally, incorporation of membrane crossover suggests energy losses because of diffusion and migration of active species. Furthermore, these findings inform on scaling laws for at-scale desorber design and provide a model for scaling up the EMAR system for larger scale operations.

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

Design and Synthesis of Annulated Benzothiadiazoles via Dithiolate Formation for Ambipolar Organic Semiconductors

Substituted 2,1,3-benzothiadiazole ( BTD ) is a widely used electron acceptor unit for functional organic semiconductors. Difluorination or annulation on the 5,6-position of the benzene ring is among the most adapted chemical modifications to tune the electronic properties, though each sees its own limitations in regulating the frontier orbital levels. Herein, a hitherto unreported 5,6-annulated BTD acceptor, denoted as ssBTD , is designed and synthesized by incorporating an electron-withdrawing 2-(1,3-dithiol-2-ylidene)malononitrile moiety via aromatic nucleophilic substitution of the 5,6-difluoroBTD ( ffBTD ) precursor. Unlike the other reported BTD annulation strategies, this modification leads to the simultaneous decrease in both frontier orbital energies, a welcoming feature for photovoltaic applications. Incorporation of ssBTD into conjugated polymers results in materials boasting broad light absorption, dramatic solvatochromic and thermochromic responses (>100 nm shift and a band gap difference of ~0.28 eV), and improved crystallinity in the solid state. Such physical properties are in accordance with the combined electron-withdrawing effect and significantly increased polarity associated with the ssBTD unit, as revealed by detailed theoretical studies. Furthermore, the thiolated ssBTD imbues the polymer with ambipolar charge transport property, in contrast to the ffBTD -based polymer, which transports holes only. While the low mobilities (10 -4 to 10 -5 cm 2 V -1 s -1 ) could be further optimized, detailed studies validate that the thioannulated BTD is a versatile electron-accepting unit for the design of functional stimuli-responsive optoelectronic materials.

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

Enhanced Switching Reliability of Hf 0.5 Zr 0.5 O 2 Ferroelectric Films Induced by Interface Engineering

Ferroelectric materials have been widely researched for applications in memory and energy storage. Among these materials and benefiting from their excellent chemical compatibility with complementary metal–oxide–semiconductor (CMOS) devices, hafnia-based ferroelectric thin films hold great promise for highly scaled semiconductor memories, including nonvolatile ferroelectric capacitors and transistors. However, variation in the switched polarization of this material during field cycling and a limited understanding of the responsible mechanisms have impeded their implementation in technology. Here, we show that ferroelectric Hf 0.5 Zr 0.5 O 2 (HZO) capacitors that are nearly free of polarization “wake-up”─a gradual increase in switched polarization as a function of the number of switching cycles─can be achieved by introducing ultrathin HfO 2 buffer layers at the HZO/electrodes interface. High-resolution transmission electron microscopy (HRTEM) reveals crystallite sizes substantially greater than the film thickness for the buffer layer capacitors, indicating that the presence of the buffer layers influences the crystallization of the film (e.g., a lower ratio of nucleation rate to growth rate) during postdeposition annealing. This evidently promotes the formation of a polar orthorhombic (O) phase in the as-fabricated buffer layer samples. Synchrotron X-ray diffraction (XRD) reveals the conversion of the nonpolar tetragonal (T) phase to the polar orthorhombic (O) phase during electric field cycling in the control (no buffer) devices, consistent with the polarization wake-up observed for these capacitors. The extent of T–O transformation in the nonbuffer samples is directly dependent on the duration over which the field is applied. Here these results provide insight into the role of the HZO/electrodes interface in the performance of hafnia-based ferroelectrics and the mechanisms driving the polarization wake-up effect.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fluoropolymer Composites from Partially Perfluoroalkylated Waste Polyethylene

Chemically modified plastics have emerged as practical solutions to plastic waste increases. Here, the inherent novelty of decorating polymer chains with chemical functionality results in distinct properties that expand the available application space. Nevertheless, developing designer materials for specific applications beyond compatibilization or mild property enhancement is difficult due to the synergistic effects of both the polar functionality imparted and the parent materials' intrinsic properties. By incorporating perfluoro-alkyl side-chains onto the backbone of dehydrogenated waste HDPE, unique surface properties intermediate between polytetrafluoroethylene (PTFE, the model fluoropolymer) and HDPE become apparent, while the overall material mechanical and thermal properties result in more LLDPE-like materials. This is demonstrated through moderate decreases in the surface free energy of the perfluoroalkylated polyolefin surface (increase in H 2 O contact angle of ~ 6°) and increased ordering under shear when blended with PTFE nanoparticles where the crossover point occurred at higher strains. Critically, perfluoroalkylated HDPE possesses improved rheological modification properties at elevated temperatures with PTFE nanoparticles, resulting in more thermally robust and stable composite materials.

fluoropolymer↗