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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks

Heterometallic metal–organic frameworks based on rare-earth metals (RE-MOFs) have potential in a number of applications where energy transfer between nearby metal atoms is required. This observation implies that it is important to understand the level of local mixing that is achieved between metals of different types during synthesis of RE-MOFs. Density functional theory calculations can give quantitative information on the relative energy of different configurations of RE-MOFs, but these calculations cannot be applied to the full range of medium- and long-range orderings that are possible in heterometallic materials. This limitation can be overcome using force field (FF)-based calculations if appropriate FFs are available. In this work, we show that an existing generic FF for MOFs, UFF4MOF, does not accurately predict energies of mixing in heterometallic Nd/Yb MOFs and introduce a modified FF to address this shortcoming. The resulting FF is used to explore metal orderings in large simulation volumes for a Nd/Yb MOF, illustrating the complexities that can arise in the structure of heterometallic RE-MOFs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Buried Interfaces in Organic Photocathodes for H 2 Evolution: Fermi-Level Pinning and Recombination

Herein, we demonstrate how Fermi-level pinning at buried contacts impacts solar fuel generation in all-polymer photocathodes by systematically comparing the effects of work function, hydroxyl coverage, and hydrogen evolution using chemically modified indium tin oxide (ITO) supports. Photovoltages and net photocathode performance are improved when the ITO is passivated using phosphonic acids, independent of work function, suggesting that the passivation reduces Fermi-level pinning at the buried interface arising from blended heterojunction interactions with surface metal hydroxyls. Transient photovoltage decay reveals differences in recombination mechanisms, supported by light intensity-dependent measurements. Briefly, nonpassivated, hydrophilic contacts exhibit trap-assisted recombination, while passivated, hydrophobic contacts follow bimolecular recombination. We then investigate changes in electroactivity of hole-transfer processes as a function of scan rate and repetitive cycling using a diffusion-controlled molecular redox probe, analogous to a hole-only device achieved via the electrolyte. The nonpassivated buried contacts exhibit higher overpotentials for oxidation, indicative of hole injection/extraction barriers. We observe irreversible electron transfer via the hole-transport level of the blended heterojunction and a strong cycle dependence, consistent with changes in the hole trap state density. Passivation results in more reversible redox behaviors, consistent with more Ohmic-like contacts. Collectively, these results provide context toward the realization of durable organic photoelectrodes with optimized photovoltages and net solar-to-hydrogen conversion efficiencies via fundamental understanding of the rates of carrier generation, recombination, and transport in high-dielectric aqueous environments and opportunities to characterize buried interfaces under device-relevant electric fields.

buried interfaces↗
DOE OSTI2022

An automated liquid jet for fluorescence dosimetry and microsecond radiolytic labeling of proteins

X-ray radiolytic labeling uses broadband X-rays for in situ hydroxyl radical labeling to map protein interactions and conformation. High flux density beams are essential to overcome radical scavengers. However, conventional sample delivery environments, such as capillary flow, limit the use of a fully unattenuated focused broadband beam. An alternative is to use a liquid jet, and we have previously demonstrated that use of this form of sample delivery can increase labeling by tenfold at an unfocused X-ray source. Here we report the first use of a liquid jet for automated inline quantitative fluorescence dosage characterization and sample exposure at a high flux density microfocused synchrotron beamline. Our approach enables exposure times in single-digit microseconds while retaining a high level of side-chain labeling. This development significantly boosts the method’s overall effectiveness and efficiency, generates high-quality data, and opens up the arena for high throughput and ultrafast time-resolved in situ hydroxyl radical labeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Local electronic structure of histidine in aqueous solution

Here, the local electronic structure of aqueous histidine, an amino acid important in nature and biology, is revealed by aerosol X-ray photoemission spectroscopy. A detailed picture of the photoionization dynamics emerges by tuning the pH of the aqueous solution from which the aerosols are generated, allowing us to report the X-ray photoelectron spectroscopy (XPS) of histidine. Assignment of the experimental photoelectron spectra of the C1s and N1s levels allows the determination of the protonation state of histidine in these aqueous aerosols and is confirmed by density functional calculations. XPS spectra show that at pH = 1, both imidazole and amine group nitrogens are protonated, at pH = 7, the amine group nitrogen is protonated and the carboxyl group carbon is deprotonated resulting in a zwitterionic structure, and at pH = 13, only the carboxyl group remains deprotonated. Comparison of these results with previous experimental and theoretical results suggests that X-ray spectroscopy on aqueous aerosols can provide a convenient and simple way of probing their electronic structure in aqueous solutions.

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

Solar cell contacts: quantifying the impact of interfacial layers on selectivity, recombination, charge transfer, and V oc

Interfacial layers (IFLs) are ubiquitous in solar cells, but their precise impact on carrier transfer rates and the relation of these rates to performance metrics and the concepts of selectivity and recombination is lacking. We report the use of a well-defined interdigitated back-contact (IBC) silicon solar cell to determine the precise role of such IFLs. We characterize the action of the common IFL spiro-OMeTAD by making it a third contact to the IBC cell. This architecture creates three solar cells within a single structure that, with numerical simulation, provide the exchange current densities (i.e., charge transfer rates) for electrons ( J 0n ) and holes ( J 0p ) and the quasi Fermi-level splitting in the absorber, which measures the balance of generation and recombination. Further, we describe the relation of V oc to contact recombination, the asymmetry in electron/hole collection rates at a single contact (contact selectivity), and the asymmetry in collection rates of the same carrier at separate contacts (carrier selectivity). Relative to bare gold, neat spiro-OMeTAD reduces J 0n and J 0p (their geometric mean ( J 0n J 0p ) 0.5 decreases by 10 4 ), decreasing contact recombination. Addition of the common dopant Li-TFSI and air increase J 0p / J 0n by 10 6 with little effect on ( J 0n J 0p ) 0.5 , increasing contact hole selectivity. The significant increase in V oc observed by introducing spiro-OMeTAD/Li-TFSI IFLs into the cells studied, however, is due to an increase in the carrier selectivity rather than the contact selectivity or recombination of the spiro-OMeTAD-modified contact. Operando measurements further show voltage-dependent changes in the J 0 s, demonstrating that spiro-OMeTAD contributes to hysteresis. Broader context : Solar cells operate by photogenerating excess charge carriers in an absorber material and, in competition with recombination, asymmetrically extracting them at so-called carrier-selective contacts, one that ideally collects only electrons and the other, only holes. Particularly in emerging photovoltaics such as perovskites, thin layers of organic semiconductors or related materials are introduced between the absorber and contact to improve power conversion efficiency. In terms of interfacial charge transfer, a prevailing view is that such interfacial layers improve performance by helping block the collection of the undesired carrier, considered a form of recombination. We use a novel platform to study the simultaneous impact of spiro-OMeTAD, a common interfacial layer, on the collection of electrons, the collection of holes, and on the recombination of electrons and holes. We quantitatively demonstrate that spiro-OMeTAD layers indeed passivate the contact toward recombination, but that larger improvements in the open-circuit voltage, a key cell metric, can come not only from this but also from increasing the asymmetry of the collection of electrons in the system. Further, operando measurements show transient changes in the properties of spiro-OMeTAD which suggest that it contributes to hysteresis phenomena commonly observed in perovskite and other solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2023

QUIJOTE scientific results – IV. A northern sky survey in intensity and polarization at 10–20 GHz with the multifrequency instrument

ABSTRACT We present QUIJOTE intensity and polarization maps in four frequency bands centred around 11, 13, 17, and 19 GHz, and covering approximately 29 000 deg2, including most of the northern sky region. These maps result from 9000 h of observations taken between May 2013 and June 2018 with the first QUIJOTE multifrequency instrument (MFI), and have angular resolutions of around 1°, and sensitivities in polarization within the range 35–40 µK per 1° beam, being a factor ∼2–4 worse in intensity. We discuss the data processing pipeline employed, and the basic characteristics of the maps in terms of real space statistics and angular power spectra. A number of validation tests have been applied to characterize the accuracy of the calibration and the residual level of systematic effects, finding a conservative overall calibration uncertainty of 5 per cent. We also discuss flux densities for four bright celestial sources (Tau A, Cas A, Cyg A, and 3C274), which are often used as calibrators at microwave frequencies. The polarization signal in our maps is dominated by synchrotron emission. The distribution of spectral index values between the 11 GHz and WMAP 23 GHz map peaks at β = −3.09 with a standard deviation of 0.14. The measured BB/EE ratio at scales of ℓ = 80 is 0.26 ± 0.07 for a Galactic cut |b| > 10°. We find a positive TE correlation for 11 GHz at large angular scales (ℓ ≲ 50), while the EB and TB signals are consistent with zero in the multipole range 30 ≲ ℓ ≲ 150. The maps discussed in this paper are publicly available.

Astronomy & Astrophysics↗
DOE OSTI2023

Smart Pixels: towards on-sensor inference of charged particle track parameters and uncertainties

The combinatorics of track seeding has long been a computational bottleneck for triggering and offline computing in High Energy Physics (HEP), and remains so for the HL-LHC. Next-generation pixel sensors will be sufficiently fine-grained to determine angular information of the charged particle passing through from pixel-cluster properties. This detector technology immediately improves the situation for offline tracking, but any major improvements in physics reach are unrealized since they are dominated by lowest-level hardware trigger acceptance. We will demonstrate track angle and hit position prediction, including errors, using a mixture density network within a single layer of silicon as well as the progress towards and status of implementing the neural network in hardware on both FPGAs and ASICs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

PLUSWIND Hourly Plant-Level Power

These data contain the hourly plant-level power time series from PLUSWIND. The time series is derived from the HRRR model and corrected for density and losses. The PLUSWIND dataset hosted on the Wind Data Hub here (https://a2e.energy.gov/project/pluswind) contains additional versions with meteorological corrections. Data are provided for years 2018 - 2021. The data hosted at this location include conversion from capacity factor output (normalized output) to total hourly production (units of MW).

17 WIND ENERGY↗
DOE OSTI2025

$\mathrm{O}(a)$ improvement of the flavour singlet scalar density in a setup with Wilson fermions

We report on our Ward identity determination of the O(a) improvement coefficient for the flavour singlet scalar density, namely gS , from three-flavour lattice QCD with Wilson-clover fermions and the tree-level Symanzik improved gauge action. We employ five couplings, g20∈[1.5,1.77] , that cover the range used in large-volume CLS simulations. While gS itself is for instance relevant for the O(a) improvement of meson and baryon sigma terms, a relation to bg , the O(a) improvement parameter of the gauge coupling, can also be established, allowing for its non-perturbative extraction as well. With Wilson fermions, bg is in principle required for full O(a) improvement at non-vanishing sea quark masses. We outline our procedure for extracting bg

Petrak, Pia Jones↗
DOE OSTI2023

Challenges in practical button cell testing for hydrogen production from high temperature electrolysis of water

High temperature electrolysis of water using solid oxide electrochemical cells (SOEC) is a promising technology for hydrogen production with high energy efficiency and may promote decarbonization when coupled with renewable energy sources and excess heat from nuclear reactors. Over the past several decades there have been extensive scientific and engineering studies on cell materials and degradation behaviors that have greatly improved current density, decreased total resistance, and lowered degradation rates. Although the technology is now at a near-commercial level, maintaining consistency in cell testing and minimizing variance in practical testing environments is an often overlooked but crucial topic. To promote high quality data collection, testing procedures and balance of plant component details are extremely important to consider. This work discusses some key factors affecting the reproducibility of practical SOEC testing on the button cell level, namely, current collection layers, cell sealing procedures, the reliability of steam and hydrogen delivery systems, cell testing fixture design, and reduction procedures. To provide a baseline and a level of standardization for the SOEC community, this work also discloses details of the standard operating procedure and techniques adopted for o-SOEC testing at Idaho National Laboratory (INL).

08 HYDROGEN↗
DOE OSTI2020

Performance assessment of long-legged tightly-baffled divertor geometries in the ARC reactor concept

Extremely intense power exhaust channels are projected for tokamak-based fusion power reactors; a means to handle them remains to be demonstrated. Advanced divertor configurations have been proposed as potential solutions. Recent modelling of tightly baffled, long-legged divertor geometries for the divertor test tokamak concept, ADX, has shown that these concepts may access passively stable, fully detached regimes over a broad range of parameters. The question remains as to how such divertors may perform in a reactor setting. To explore this, numerical simulations are performed with UEDGE for the long-legged divertor geometry proposed for the ARC pilot plant conceptual design - a device with projected heat flux power width (λq||) of 0.4 mm and power exhaust of 93 MW - first for a simplified Super-X divertor configuration (SXD) and then for the actual X-point target divertor (XPTD) being proposed. It is found that the SXD, combined with 0.5% fixed-fraction neon impurity concentration, can produce passively stable, detached divertor regimes for power exhausts in the range of 80-108 MW - fully accommodating ARC's power exhaust. The XPTD configuration is found to reduce the strike-point temperature by a factor of ~10 compared to the SXD for small separations (~1.4λq||) between main and divertor X-point magnetic flux surfaces. Even greater potential reductions are identified for reducing separations to ~1λq|| or less. The power handling response is found to be insensitive to the level of cross-field convective or diffusive transport assumed in the divertor leg. By raising the separatrix density by a factor of 1.5, stable fully detached divertor solutions are obtained that fully accommodate the ARC exhaust power without impurity seeding. To our knowledge, this is the first time an impurity-free divertor power handling scenario has been obtained in edge modelling for a tokamak fusion power reactor with λq|| of 0.4 mm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Smart Pixels: towards on-sensor inference of charged particle track parameters and uncertainties

The combinatorics of track seeding has long been a computational bottleneck for triggering and offline computing in High Energy Physics (HEP), and remains so for the HL-LHC. Next-generation pixel sensors will be sufficiently fine-grained to determine angular information of the charged particle passing through from pixel-cluster properties. This detector technology immediately improves the situation for offline tracking, but any major improvements in physics reach are unrealized since they are dominated by lowest-level hardware trigger acceptance. We will demonstrate track angle and hit position prediction, including errors, using a mixture density network within a single layer of silicon as well as the progress towards and status of implementing the neural network in hardware on both FPGAs and ASICs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Smartpixels: Towards on-sensor inference of charged particle track parameters and uncertainties

The combinatorics of track seeding has long been a computational bottleneck for triggering and offline computing in High Energy Physics (HEP), and remains so for the HL-LHC. Next-generation pixel sensors will be sufficiently fine-grained to determine angular information of the charged particle passing through from pixel-cluster properties. This detector technology immediately improves the situation for offline tracking, but any major improvements in physics reach are unrealized since they are dominated by lowest-level hardware trigger acceptance. We will demonstrate track angle and hit position prediction, including errors, using a mixture density network within a single layer of silicon as well as the progress towards and status of implementing the neural network in hardware on both FPGAs and ASICs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Defect levels and self-compensation in iodine-doped CdTe single crystals

This study systematically documents defect levels in n-type iodine-doped cadmium telluride (CdTe:I) crystals as measured by thermoelectric effect spectroscopy, Hall-effect measurements, and photoluminescence and calculated by density functional theory. The primary donor, I Te , was identified with an activation energy of ∼0.05 eV (measured)/∼0.13 eV (calculated). Deep acceptor states, V Cd and I Te –V Cd complex, exhibited activation energies of ∼0.1 eV (measured)/∼0.19 eV (calculated) and ∼0.12 eV (measured)/∼0.24 eV (calculated), respectively. Self-compensation and Fermi level pinning were observed at ∼0.7 eV (measured)/∼1.08 eV (calculated), contributing to high resistivity in as-grown samples. Post-growth Cd annealing effectively removes compensation centers, releases iodine donors, and significantly reduces resistivity, resulting in an ideal n-type solar cell material.

Cd annealing↗
DOE OSTI2025

Neighborhood sociome factors and pediatric asthma exacerbations: Protective role of tree crown density and importance of pharmacy access in Chicago's south side

Abstract Background Pediatric asthma exacerbations remain a critical public health concern, particularly in historically underserved urban settings. Objective This study investigates sociome factors—the social context of disease—associated with asthma exacerbations among children living in Chicago's South Side, leveraging clinical and publicly available generalizable census tract‐level datasets from agencies including ChiVes, the City of Chicago Data Portal, EPA, Census Bureau, HUD, NOAA, and more. The aim is to uncover novel hypotheses for potential new interventions. Methods A generalized linear model assessed associations with the outcome of asthma exacerbations while accounting for clustering at the patient level. Predictors included all variables from the Sociome Data Commons, including social, environmental, behavioral, economic, housing, and school variables. Results Predictors of decreased risk included patient age (+4.8 years, −22%), tree crown density (+6% coverage, −17%), parks per acre (+0.41, −8%), and labor market engagement (+0.8 points, −9%). Conversely, predictors of increased risk included increased distance to the nearest pharmacy (+0.28 miles, +12%), limited English skills (+2.3%, +10%), higher inequality (+0.08 points, +8%), and visits in the Spring (+11%) and Fall (+20%). Conclusion The results suggest that tree crown density, a novel finding in the context of asthma exacerbations, may play a protective role. Limited access to health care facilities such as pharmacies continues to complicate care. Clinical Implications These findings provide hypotheses for future interventions for long‐standing asthma disparities.

Allergy↗
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 OSTI2023

Characterizing Density and Spatial Distribution of Trap States in Ta 3 N 5 Thin Films for Rational Defect Passivation

Tantalum nitride (Ta 3 N 5 ) has gained significant attention as a potential photoanode material, yet it has been challenged by material quality issues. Defect-induced trap states are detrimental to the performance of any semiconductor material. Beyond influencing the performance of Ta 3 N 5 films, defects can also accelerate the degradation in water during desired electrochemical applications. Defect passivation has provided an enormous boost to the development of many semiconductor materials but is currently in its infancy for Ta 3 N 5 . This is in part due to a lack of experimental understanding regarding the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. Here, we employ drive-level capacitance profiling (DLCP) to experimentally resolve the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. The density of deeper energetic traps is found to reach ∼2.5 to 6 × 10 22 cm –3 at the interfaces of neat Ta 3 N 5 thin films, over an order of magnitude greater than the bulk. In addition to the spatial profile of deep trap states, we report neat Ta 3 N 5 thin films to be highly n-type in nature, owning a free carrier density of ∼9.74 × 10 17 cm –3 . This information, coupled with the present understanding of native oxide layers on Ta 3 N 5 , has facilitated the rational design of a targeted passivation strategy that simultaneously provides a means for catalyst immobilization. Loading catalyst via silatrane moieties suppresses the density of defects at the surface of Ta 3 N 5 thin films by two orders of magnitude, while also reducing the free carrier density of films by over one order of magnitude, effectively dedoping the films to ∼2.40 × 10 16 cm –3 . The surface passivation of Ta 3 N 5 films translates to suppressed defect-induced trapping and recombination of photoexcited carriers, as determined through absorption, photoluminescence, and transient photovoltage. Here, this illustrates how developing a deeper understanding of the distribution and influence of defects in Ta 3 N 5 thin films has the potential to guide future works and ultimately accelerate the integration and development of high-performance Ta 3 N 5 thin film devices.

defect passivation↗
DOE OSTI2021

Band Engineering of Dirac Semimetals Using Charge Density Waves

New developments in the field of topological matter are often driven by materials discovery, including novel topological insulators, Dirac semimetals and Weyl semimetals. In the last few years, large efforts have been performed to classify all known inorganic materials with respect to their topology. Unfortunately, a large number of topological materials suffer from non-ideal band structures. For example, topological bands are frequently convoluted with trivial ones, and band structure features of interest can appear far below the Fermi level. This leaves just a handful of materials that are intensively studied. Finding strategies to design new topological materials is a solution. Here we introduce a new mechanism that is based on charge density waves and non-symmorphic symmetry to design an idealized Dirac semimetal. We then show experimentally that the antiferromagnetic compound GdSb 0.46 Te 1.48 is a nearly ideal Dirac semimetal based on the proposed mechanism, meaning that most interfering bands at the Fermi level are suppressed. Finally, its highly unusual transport behavior points to a thus far unknown regime, in which Dirac carriers with Fermi energy very close to the node seem to gradually localize in the presence of lattice and magnetic disorder.

36 MATERIALS SCIENCE↗