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DOE OSTI2022

Triplet photodynamic and up-conversion luminescence in donor–acceptor dyads with slip-stacked vs. co-facial arrangement

We report the design/synthesis and characterization of organic donor–acceptor (D–A) dyads can provide precious data allowing to improve the efficiency of classical photo-induced bimolecular interactions/processes. In this report, two novel triplet D–A dyads (4 and 5) were synthesized and fully characterized. While the optical absorption and emission profiles of these new systems exhibit similar spectral structures as that of the triplet donor/sensitizer quinoidal thioamide (QDN), the transient absorption (TA) spectra of these two dyads produced new features that can be associated with triplet transients and charge transfer species. However, the kinetics of the excited-state processes/dynamics is significantly influenced by the geometrical arrangement(s) of donor/acceptor chromophores. Further analysis of the TA data suggests that the dyad with slip-stack geometry (4) is less effective in undergoing both intra- and inter-dyad triplet energy transfer than the dyad with co-facial geometry (5). Subsequently, triplet sensitization of 9,10-diphenylanthracene (DPA) using both dyads led to upconverted photoluminescence via triplet–triplet annihilation of DPA triplet transients. But, it was found that a maximum upconversion quantum yield could be achieved at a low power density using the co-facial type dyad 5. Altogether, these results provide valuable guidance in the design of triplet donor–acceptor dyads, which could be used for light-harvesting/modulation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Strong optical response and light emission from a monolayer molecular crystal

Excitons in two-dimensional (2D) materials are tightly bound and exhibit rich physics. So far, the optical excitations in 2D semiconductors are dominated by Wannier-Mott excitons, but molecular systems can host Frenkel excitons (FE) with unique properties. Here, we report a strong optical response in a class of monolayer molecular J-aggregates. The exciton exhibits giant oscillator strength and absorption (over 30% for monolayer) at resonance, as well as photoluminescence quantum yield in the range of 60-100%. We observe evidence of superradiance (including increased oscillator strength, bathochromic shift, reduced linewidth and lifetime) at room-temperature and more progressively towards low temperature. These unique properties only exist in monolayer owing to the large unscreened dipole interactions and suppression of charge-transfer processes. Finally, we demonstrate light-emitting devices with the monolayer J-aggregate. The intrinsic device speed could be beyond 30 GHz, which is promising for next-generation ultrafast on-chip optical communications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl - has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl - polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl - . SCAN does not yield as much improvement in the energetics of Cl - relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Supernova electron-neutrino interactions with xenon in the nEXO detector

Electron-neutrino charged-current interactions with xenon nuclei were modeled in the nEXO neutrinoless double-𝛽 decay detector (∼5 metric ton, 90% 136 Xe, 10% 134 Xe) to evaluate its sensitivity to supernova neutrinos. Predictions for event rates and detectable signatures were modeled using the Model of Argon Reaction Low Energy Yields (MARLEY) event generator. We find good agreement between MARLEY’s predictions and existing theoretical calculations of the inclusive cross sections at supernova neutrino energies. The interactions modeled by MARLEY were simulated within the nEXO simulation framework and were run through an example reconstruction algorithm to determine the detector’s efficiency for reconstructing these events. The simulated data, incorporating the detector response, were used to study the ability of nEXO to reconstruct the incident electron-neutrino spectrum and these results were extended to a larger xenon detector of the same isotope enrichment. We estimate that nEXO will be able to observe electron-neutrino interactions with xenon from supernovae as far as 5–8 kpc from Earth, while the ability to reconstruct incident electron-neutrino spectrum parameters from observed interactions in nEXO is limited to closer supernovae.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Measurement of In-Medium Jet Modification Using Direct Photon + Jet and 𝜋 0 + Jet Correlations in 𝑝 + 𝑝 and Central Au + Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV

The STAR Collaboration presents measurements of the semi-inclusive distribution of charged-particle jets recoiling from energetic direct-photon (𝛾 dir ) and neutral-pion (𝜋 0 ) triggers in 𝑝 + 𝑝 and central Au + Au collisions at $\sqrt{s_{NN}}$ =2 00 GeV over a broad kinematic range, for jet resolution parameters 𝑅 = 0.2 and 0.5. Medium-induced jet yield suppression is observed to be larger for 𝑅 = 0.2 than for 0.5, reflecting the angular range of jet energy redistribution due to quenching. The predictions of model calculations incorporating jet quenching are not fully consistent with the observations. Furthermore, these results provide new insight into the physical origins of jet quenching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1978

Annual Conference on Nuclear and Space Radiation Effects, 15th, University of New Mexico, Albuquerque, N. Mex., July 18-21, 1978, Proceedings

Radiation effects in MOS devices and circuits are considered along with radiation effects in materials, space radiation effects and spacecraft charging, SGEMP, IEMP, EMP, fabrication of radiation-hardened devices, radiation effects in bipolar devices and circuits, simulation, energy deposition, and dosimetry. Attention is given to the rapid anneal of radiation-induced silicon-sapphire interface charge trapping, cosmic ray induced errors in MOS memory cells, a simple model for predicting radiation effects in MOS devices, the response of MNOS capacitors to ionizing radiation at 80 K, trapping effects in irradiated and avalanche-injected MOS capacitors, inelastic interactions of electrons with polystyrene, the photoelectron spectral yields generated by monochromatic soft X radiation, and electron transport in reactor materials.

Simons, M.↗

NASA NTRS1984

Changes of LISM Characteristics in the Heliospheric Interface

The LISM properties can be deduced from observations of interstellar neutral gases in the inner solar system. Parameters accessible by this method are the interstellar wind vector and the densities and temperatures of hydrogen and helium, implying also the deduction of the relative abundance ratios and the degree of ionization in the LISM. Direct inference from observations, for example resonance luminescence measurements of Ly-alpha and He-58.4 nm radiation, yields values appropriate only for the inner solar system, i.e. for the regions within the heliopause dominated by the solar wind plasma. Particularly the subsonic LISM plasma interface ahead of the heliopause causes profound changes in the properties of the neutral LISM gas traversing this region. Mainly p-H charge exchange processes ive rise to the destruction of primary hydrogen and the production of secondary hydrogen atoms, the net effect being a depletion of the neutral hydrogen component of the LISM by about 50%. Details on the depletion mechanisms, the hydrogen and oxygen extinctions, and the consequences for the Ly-alpha resonance luminescence intensity interpretations are presented.

Ripken, H. W.↗

DOE OSTI2020

Scaling properties of direct photon yields in heavy ion collisions

Abstract A recent analysis from the PHENIX collaboration of available direct photon measurement results in collisions of various systems such as Au+Au, Cu+Cu, and Pb+Pb, at different beam energies ranging from 39 to 2760 GeV, has shown a universal, within experimental uncertainties, multiplicity scaling, in which direct photon $$p_{T}$$ p T -spectra for transverse momenta up to 2 GeV/ c are scaled with charged hadron pseudorapidity density at midrapidity raised to power $$\alpha =1.25$$ α = 1.25 . On the other hand, those direct photon $$p_{T}$$ p T -spectra also exhibit geometrical scaling in the similar $$p_{T}$$ p T range. Assuming power-law dependence of the scaled photon spectra for both scaling laws, we formulate two independent conditions for the power $$\alpha $$ α , which overshoot experimental data by $$\sim 10\%$$ ∼ 10 % on average. We discuss possible sources that might improve this estimate.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Competitive Pi-Stacking and H-Bond Piling Increase Solubility of Heterocyclic Redoxmers

Redoxmers are organic molecules that carry electric charge in flow batteries. In many instances, they consist of heteroaromatic moieties modified with appended groups to prevent stacking of the planar cores and increase solubility in liquid electrolytes. This higher solubility is desired as it potentially allows achieving greater energy density in the battery. However, the present synthetic strategies often yield bulky molecules with low molarity even when they are neat and still lower molarity in liquid solutions. Fortunately, there are exceptions to this rule. Here, we examine one well-studied redoxmer, 2,1,3-benzothiadiazole, which has solubility similar to 5.7 M in acetonitrile at 25 degrees C. We demonstrate computationally and prove experimentally that the competition between two packing motifs, face-to-face it-stacking and random N-H bond piling, introduces frustration that confounds nucleation in crowded solutions. Our findings and examples from related systems suggest a complementary strategy for the molecular design of redoxmers for high energy density redox flow cells.

25 ENERGY STORAGE↗

DOE OSTI2023

Robust Copper-Based Nanosponge Architecture Decorated by Ruthenium with Enhanced Electrocatalytic Performance for Ambient Nitrogen Reduction to Ammonia

Electrochemical conversion of nitrogen to green ammonia is an attractive alternative to the Haber–Bosch process. However, it is currently bottlenecked by the lack of highly efficient electrocatalysts to drive the sluggish nitrogen reduction reaction (N2RR). In this work, we strategically design a cost-effective bimetallic Ru–Cu mixture catalyst in a nanosponge (NS) architecture via a rapid and facile method. The porous NS mixture catalysts exhibit a large electrochemical active surface area and enhanced specific activity arising from the charge redistribution for improved activation and adsorption of the activated nitrogen species. Benefiting from the synergistic effect of the Cu constituent on morphology decoration and thermodynamic suppression of the competing hydrogen evolution reaction, the optimized Ru 0.15 Cu 0.85 NS catalyst presents an impressive N 2 RR performance with an ammonia yield rate of 26.25 μg h –1 mg cat. –1 (corresponding to 10.5 μg h –1 cm –2 ) and Faradic efficiency of 4.39% as well as superior stability in alkaline medium, which was superior to that of monometallic Ru and Cu nanostructures. Additionally, this work develops a new bimetallic combination of Ru and Cu, which promotes the strategy to design efficient electrocatalysts for electrochemical ammonia production under ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Light-induced dimension crossover dictated by excitonic correlations

In low-dimensional systems with strong electronic correlations, the application of an ultrashort laser pulse often yields novel phases that are otherwise inaccessible. The central challenge in understanding such phenomena is to determine how dimensionality and many-body correlations together govern the pathway of a non-adiabatic transition. To this end, we examine a layered compound, 1T-TiSe 2 , whose three-dimensional charge-density-wave (3D CDW) state also features exciton condensation due to strong electron-hole interactions. We find that photoexcitation suppresses the equilibrium 3D CDW while creating a nonequilibrium 2D CDW. Remarkably, the dimension reduction does not occur unless bound electron-hole pairs are broken. This relation suggests that excitonic correlations maintain the out-of-plane CDW coherence, settling a long-standing debate over their role in the CDW transition. Our findings demonstrate how optical manipulation of electronic interaction enables one to control the dimensionality of a broken-symmetry order, paving the way for realizing other emergent states in strongly correlated systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Passivated Interfaces and Surface Recombination Velocities in Halide Perovskites

Surfaces and charge-extracting contacts remain major sources of non-radiative recombination loss; limiting the performance of perovskite PV compared to theoretical limits. We investigate mixed-cation mixed-halide perovskites and demonstrate that, with chemical surface passivation, they can achieve >4 μs minority carrier lifetimes, and >20% external PL quantum yields (PLQY), and nearly single-exponential decay kinetics. This high PLQY observed corresponds to ~97% of the Shockley-Queisser theoretical quasi-fermi level splitting, a first for MA-free mixed-cation mixed-halide compositions. The high PLQY and long PL lifetimes allow us to measure average surface recombination velocities (SRV) <10cm/s, with a champion low of ~1cm/s (a conservative estimate). We show how such improvements in SRV should lead to an absolute improvement in PCE of >4% even with the best of contact alignments. We investigate different MA-free high bandgap compositions, including bandgaps relevant for tandem applications (1.7-1.8eV), and demonstrate performance improvements across all these compositions with our surface passivation strategy. Lastly, using a combination of surface characterization techniques, we show Lewis base interactions of the passivating agent with the perovskite surfaces.

14 SOLAR ENERGY↗

DOE OSTI2020

Passivated Interfaces and Surface Recombination Velocities in Halide Perovskites

passivation↗

NASA NTRS2013

Separation and Purification of Mineral Salts from Spacecraft Wastewater Processing via Electrostatic Beneficiation

Electrostatic separation is a class of material processing technologies commonly used for the sorting of coarse mixtures by means of electrical forces acting on charged or polarized particles. Most if not all of the existing tribo-electrostatic separators had been initially developed for mineral ores beneficiation. It is a well-known process that has been successfully used to separate coal from minerals. Potash (potassium) enrichment where underground salt mines containing large amounts of sodium is another use of this techno logy. Through modification this technology can be used for spacecraft wastewater brine beneficiation. This will add in closing the gap be~een traveling around Earth's Gravity well and long-term space explorations. Food has been brought on all man missions, which is why plant growth for food crops continues to be of interest to NASA. For long-term mission considerations food productions is one of the top priorities. Nutrient recovery is essential for surviving in or past low earth orbit. In our advance bio-regenerative process instead of nitrogen gas produced; soluble nitrate salts that can be recovered for plant fertilizer would be produced instead. The only part missing is the beneficiation of brine to separate the potassium from the sodium. The use of electrostatic beneficiation in this experiment utilizes the electrical charge differences between aluminum and dried brine by surface contact. The helixes within the aluminum tribocharger allows for more surface contact when being agitated. When two materials are in contact, the material with the highest affinity for electrons becomes negatively charged, while the other becomes positively charged. This contact exchange of charge may cause the particles to agglomerate depending on their residence time within the tribocharger, compromising the efficiency of separation. The aim of this experiment is to further the development in electrostatic beneficiation by optimizing the separation of ersatz and possibly real wastewater brine residues. In doing so, ideally it will yield a high potassium enrichment for use in spacecraft plant systems.

Miles, John D., II↗

NASA NTRS2018

Advanced Curation Development of Tools and Methods for Microparticle Curation

The Astromaterials Acquisition and Curation Office at NASA Johnson Space Center is currently developing new tools and methods for the collection, storage, handling and characterization of particles less than 100 microns in diameter, or microparticles. Astromaterials Curation currently maintains four microparticle collections: Cosmic Dust that has been collected in Earth’s stratosphere by ER2 and WB-57 aircraft, Comet 81P/Wild 2 dust returned by NASA’s Stardust spacecraft, interstellar dust that was returned by Stardust, and asteroid Itokawa particles that were returned by the JAXA (Japan Aerospace Exploration Agency)’s Hayabusa spacecraft. NASA Curation is currently preparing for the anticipated return of two new astromaterials collections – asteroid Ryugu regolith to be collected by Hayabusa II spacecraft in 2021 (samples will be provided by JAXA as part of an international agreement), and asteroid Bennu regolith to be collected by the OSIRIS-REx (Origins Spectral Interpretation Resource Identification Security - Regolith Explorer) spacecraft in 2023. In order to maximize the scientific yield from these valuable acquisitions, it will be necessary to develop methods that extend our current microsample handling capabilities. Here we describe recent progress in the development of sample handling techniques that will enhance our microparticle curation capabilities. Further described are: Six-Axis Robot Arms for Particle Manipulation, and Charge-Dissipative Substrates.

Snead, Christopher↗

NASA NTRS1977

Impurity concentrations and surface charge densities on the heavily doped face of a silicon solar cell

Increased solar cell efficiencies are attained by reduction of surface recombination and variation of impurity concentration profiles at the n(+) surface of silicon solar cells. Diagnostic techniques are employed to evaluate the effects of specific materials preparation methodologies on surface and near surface concentrations. It is demonstrated that the MOS C-V method, when combined with a bulk measurement technique, yields more complete concentration data than are obtainable by either method alone. Specifically, new solar cell MOS C-V measurements are combined with bulk concentrations obtained by a successive layer removal technique utilizing measurements of sheet resistivity and Hall coefficient.

Weinberg, I.↗

DOE OSTI2021

Holistic Numerical Calibration of the iMESA Electrostatic Analyzer

A drifted Maxwellian velocity distribution is the most common model used to interpret the data from low-energy charged-particle instruments onboard spacecraft that are used to investigate the ambient plasma environment in the low Earth orbit (LEO). An original method is presented for determining the flow parameters (density, temperature, and flow energy) of such a distribution from the output of the integrated miniaturized electrostatic analyzer, which has been successfully flown on several LEO missions. Rather than attempting to deconvolve from the on-orbit data the analyzer’s response to an ideal, monoenergetic input, numerical simulation is used to predict and parameterize the response of the device to an input distribution that includes an isotropic, non-zero temperature, yielding a straightforward method for extracting the flow parameters from the spacecraft data. The method is computationally simple enough to be incorporated into a robust algorithm suitable for rapid batch processing or real-time analysis of data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗