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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
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 OSTI2021

Material transfers detection with seismic observations

We are exploring the use of data from a seismic network around a research nuclear reactor and isotope production facility at Oak Ridge National Laboratory to study activity patterns related to the transfer of nuclear material. A sensor network with eight seismometers was installed around the High Flux Isotope Reactor and the Radiochemical Engineering Development Center and started operating in October 2019. These data are used to detect and characterize operational events around facility. We are using those data to extract signals related to the movement of vehicles involved in the transport of nuclear materials (e.g., transportation of reactor fuel, targets, and product isotopes). Large vehicles produce mechanical energy that can be observed as seismic signals, either as the result of sound emanating from the vehicle engine or by the generation of surface waves as a response of the ground to the load of the vehicles. In particular, the station located near the entrance gate of the facility displays a clear seismic signature as vehicles cross a metal platform on the ground. This signal is characterized by sharp energy bursts that correspond to the number of axles on the vehicle. We developed and are testing an algorithm to identify sequences of energy bursts to count and characterize vehicles of different sizes. We are also exploring the use of seismic polarization analysis to measure the degree of polarization of the observed signals. These two techniques for detection and characterization of vehicles used for nuclear material transfers will be validated with seismic data from a targeted collection using different vehicles and routes similar to the ones used in real-life scenarios at the High Flux Isotope Reactor.

Marcillo, Omar↗
DOE OSTI2026

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Controlling spins with surface magnon polaritons

Polaritons in metals, semimetals, semiconductors, and polar insulators can allow for extreme confinement of electromagnetic energy, providing many promising opportunities for enhancing typically weak light-matter interactions such as multipolar radiation, multiphoton spontaneous emission, Raman scattering, and material nonlinearities. These extremely confined polaritons are quasielectrostatic in nature, with most of their energy residing in the electric field. As a result, these “electric” polaritons are far from optimized for enhancing emission of a magnetic nature, such as spin relaxation, which is typically many orders of magnitude slower than corresponding electric decays. Here, we take concepts of “electric” polaritons into magnetic materials, and propose using surface magnon polaritons in negative magnetic permeability materials to strongly enhance spin relaxation in nearby emitters. Specifically, we provide quantitative examples with MnF 2 and FeF 2 , enhancing spin transitions in the THz spectral range. In this work we find that these magnetic polaritons in 100-nm thin films can be confined to lengths over 10 000 times smaller than the wavelength of a photon at the same frequency, allowing for a surprising 12 orders of magnitude enhancement in magnetic dipole transitions. This takes THz spin-flip transitions, which normally occur at timescales on the order of a year, and forces them to occur at sub-ms timescales. Our results suggest an interesting platform for polaritonics at THz frequencies, and more broadly, a way to use polaritons to control light-matter interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Active motion of multiphase oil droplets: emergent dynamics of squirmers with evolving internal structure

Synthetic soft matter systems, when driven beyond equilibrium by active processes, offer the potential to achieve dynamical states and functions of a complexity found in living matter. Emulsions offer the basis of a simple yet versatile system for identification of the physicochemical principles underlying active soft matter, but how multiple internal phases within emulsion droplets (e.g., Janus morphologies) organize to impact emergent dynamics is not understood. Here, we create multiphase oil droplets with ultralow interfacial tensions but distinct viscosities, and drive them into motion in aqueous micellar solutions. Preferential solubilization of select components of the oil both drives the droplet motion and yields a progression of internal phase morphological states with distinct symmetries. In this work, we find the active droplets to exhibit five dynamical states during morphogenesis. By quantifying microscopic flow fields, we show that it is possible to map the diverse droplet behaviors to squirmer models of spherical microswimmers in Stokes flow, thus showing that multiphase droplets offer the basis of a versatile platform with which to study and engineer the hydrodynamics of microswimmers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Frustrated Magnetism and Ferroelectricity in a Dy 3+ -Based Triangular Lattice

Triangular lattice magnets have attracted extensive research interest because they are potential hosts for geometrically frustrated magnetism and strong quantum fluctuations. Here, utilizing a laser floating zone technique, we report the first-time successful growth of a DyInO 3 sizable crystal, which contains Dy3+-based triangular layers. The fine-tuning of Indium stoichiometry was found to be the key factor in the stabilization of the desired hexagonal phase. The X-ray diffraction study of the crystal structure reveals a non-centrosymmetric P6 3mc space group. Switchable polarization, i.e., ferroelectricity, and ferroelectric domain configuration are experimentally demonstrated at room temperature. Anisotropic magnetic and thermodynamic measurements unveil antiferromagnetic interactions, the absence of long-range ordering down to 0.1 K, and a possible doublet ground state, indicating a strongly frustrated magnetism. Our findings suggest that the DyInO 3 crystal is an excellent platform for studying emergent phenomena and their interplay with coherent topological defects in the quantum realm.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Size- and Temperature-Dependent Suppression of Phonon Thermal Conductivity in Carbon Nanotube Thermoelectric Films

Heat transport in nanoscale carbon materials such as carbon nanotubes and graphene is normally dominated by phonons. Here, measurements of in-plane thermal conductivity, electrical conductivity, and thermopower are presented from 77–350 K on two films with thickness <100 nm formed from semiconducting single-walled carbon nanotubes. These measurements are made with silicon–nitride membrane thermal isolation platforms. The two films, formed from disordered networks of tubes with differing tube and bundle size, have very different thermal conductivity. One film matches a simple model of heat conduction assuming constant phonon velocity and mean free path, and 3D Debye heat capacity with a Debye temperature of 770 K. The second film shows a more complicated temperature dependence, with a dramatic drop in a relatively narrow window near 200 K where phonon contributions to thermal conductivity essentially vanish. This causes a corresponding large increase in thermoelectric figure-of-merit at the same temperature. A better understanding of this behavior can allow significant improvement in thermoelectric efficiency of these low-cost earth-abundant, organic electronic materials. Finally, heat and charge conductivity near room temperature is also presented as a function of doping, which provides further information on the interaction of dopant molecules and phonon transport in disordered nanotube films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Large Magnetic Gap in a Designer Ferromagnet–Topological Insulator–Ferromagnet Heterostructure

Abstract Combining magnetism and nontrivial band topology gives rise to quantum anomalous Hall (QAH) insulators and exotic quantum phases such as the QAH effect where current flows without dissipation along quantized edge states. Inducing magnetic order in topological insulators via proximity to a magnetic material offers a promising pathway toward achieving the QAH effect at a high temperature for lossless transport applications. One promising architecture involves a sandwich structure comprising two single‐septuple layers (1SL) of MnBi 2 Te 4 (a 2D ferromagnetic insulator) with ultrathin few quintuple layer (QL) Bi 2 Te 3 in the middle, and it is predicted to yield a robust QAH insulator phase with a large bandgap greater than 50 meV. Here, the growth of a 1SL MnBi 2 Te 4 /4QL Bi 2 Te 3 /1SL MnBi 2 Te 4 heterostructure via molecular beam epitaxy is demonstrated and the electronic structure probed using angle‐resolved photoelectron spectroscopy. Strong hexagonally warped massive Dirac fermions and a bandgap of 75 ± 15 meV are observed. The magnetic origin of the gap is confirmed by the observation of the exchange‐Rashba effect, as well as the vanishing bandgap above the Curie temperature, in agreement with density functional theory calculations. These findings provide insights into magnetic proximity effects in topological insulators and reveal a promising platform for realizing the QAH effect at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Supply Chain Energy and Greenhouse Gas Analysis Using the Materials Flows Through Industry (MFI) Tool: Examination of Alternative Technology Scenarios for the U.S. Chemical Sector

Chemical manufacturing is a large and diverse sector of the U.S. economy, with products, fuels, and a wide assortment of materials used daily by both the public and businesses. Currently, several of the largest volume chemicals produced in the United States rely on fossil fuels as a feedstock, energy source, or both. The list of chemicals includes steam cracking products such as ethylene, propylene, benzene, and xylenes as well as products such as ammonia and methanol. The focus for this work is on platform chemicals that are both produced in the largest volume and have a high potential for subsequent processing into more specialized products. In this study, we explore several new pathways that reduce the overall energy consumption and greenhouse gas (GHG) emissions for each product. These pathways include energy efficiency measures applied to existing production methods, the use of bio‐based fuels and/or feedstocks as new production methods, and electrification of high‐energy‐input stages within current production methods. Scenarios for energy demand and GHG reduction were conducted with the National Renewable Energy Laboratory's Materials Flows through Industry tool. Projections of the energy demand and GHG emissions in 2030 and 2050 are included, using grid composition projections from the NREL ReEDS model. The alternative scenarios selected showcase the effect of realistic changes the industry could make, focusing on technologies with a high level of technical readiness.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Science-informed Machine Learning to Increase Recovery Efficiency in Unconventional Reservoirs

Production of hydrocarbons from fractured, unconventional reservoirs is inherently inefficient. But machine learning offers a pathway both to increasing recovery efficiency at a site and to improving forecasts of production, thereby improving the economics of operations in unconventional reservoirs. Los Alamos—in partnership with DOE, NETL, and WVU—has been developing a science-informed workflow and platform for optimizing pressure-drawdown at a site, which will allow an operator to make reservoir-management decisions that optimize recovery in consideration of future production. This work relies on a hybridization of physics-based prediction and machine learning, whereby accurate synthetic data (in combination with available site data) can enable the application of machine learning methods for rapid forecasting and optimization. The physics-based prediction is built upon experimental and theoretical work to determine transport characteristics in shale at various scales, with an emphasis on materials from MSEEL-I; this fundamental shale R&D was conducted in partnership with DOE, NETL, and several other national labs. This work has resulted from a coordinated leveraging of developments across several projects within DOE FE30, along with internal investments from Los Alamos via LDRD. The development has utilized data from the MSEEL–I site for calibration and demonstration; however, the workflow and platform are readily extendable to operations at other sites, plays, and basins. This machine-learning method can aid operators to improve both recovery efficiency and competitiveness; to this end, future work would quantify processes for other plays/basins and integrate production details with economics.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

Active Plasmonics and Active Chiral Plasmonics through Orientation-Dependent Multipolar Interactions

While most active plasmonic efforts focus on responsive metamaterials to modulate optical response, we present a simple alternative based on applied orientation control that can likely be implemented for many passive plasmonic materials. Passive plasmonic motifs are simpler to prepare but cannot be altered postfabrication. Here, we show that such systems can be easily manipulated through substrate orientation control to generate both active plasmonic and active chiral plasmonic responses. Using gold nanocrescents as our model platform, we demonstrate tuning of optical extinction from -21% to +36% at oblique incidence relative to normal incidence. Variation of substrate orientation in relation to incident polarization is also demonstrated to controllably switch chiroptical handedness (e.g., Δg = ± 0.55). These active plasmonic responses arise from the multipolar character of resonant modes. In particular, we correlate magnetoelectric and dipole–quadrupole polarizabilities with different light-matter orientation-dependence in both near- and far-field localized surface plasmon activity. Additionally, the attribution of far-field optical response to higher-order multipoles highlights the sensitivity offered by these orientation-dependent characterization techniques to probe the influence of localized electromagnetic field gradients on a plasmonic response. The sensitivity afforded by orientation-dependent optical characterization is further observed by the manifestation in both plasmon and chiral plasmon responses of unpredicted structural nanocrescent variance (e.g., left- and right-tip asymmetry) not physically resolved through topographical imaging.

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

Manipulating Interlayer Excitons for Near-Infrared Quantum Light Generation

Interlayer excitons (IXs) formed at the interface of van der Waals materials possess various novel properties. In parallel development, strain engineering has emerged as an effective means for creating 2D quantum emitters. Here, exploring the intersection of these two exciting areas, we use MoS2/WSe2 heterostructure as a model system and demonstrate how strain, defects, and layering can be utilized to create defect-bound IXs capable of bright, robust, and tunable quantum light emission in the technologically important near-infrared spectral range. Our work presents defect-bound IXs as a promising platform for pushing the performance of 2D quantum emitters beyond their current limitations.

2D heterostructures↗
DOE OSTI2020

A new algae technical standards focus group: Summarizing and guiding the algae state of the art

The value proposition of algae technical metrics was the subject of a recent, industry-led, Focus Group interactive discussion. The interactive platform allowed for real time capturing and priority ranking of the topics that are deemed critical challenges for a future successful algae-based bioeconomy. This work ultimately sets the stage for providing guidance, methods, and standard reference materials tailored to respective algae industry segments for the cultivation, processing and marketing of high-quality and safe algae-based products. The group solicits input from the broader algae community on the value proposition and presents a case here to build a consensus around algae-specific metrics. The value proposition of technical standards to the industry is that guidance obtained through these collaborations builds producers' and consumers' trust that algae and algae-derived products are safe, reliable, and may allow for expanded market access, and increased competitiveness and international trade.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hydrodynamic conditions in laser irradiated buried layer experiments

The calculation of open shell ionization level and radiative properties of materials in Non-Local Thermal Equilibrium (NLTE) is currently still a major challenge for any atomic model. The predictions of various NLTE atomic codes at these conditions still differ significantly. In recent years, a new buried layer platform was developed at the Lawrence Livermore National Laboratory and the Laboratory for Laser Energetics. This platform is used to measure ionization distribution and emission of open L-shell, mid-Z ions and open M-shell, high-Z ions at NLTE conditions that are relevant in many laser plasma applications. These experiments offer a unique chance for benchmarking the atomic models. In order to perform these experiments, a uniform well characterized plasma source is required. In this work, we present one-dimensional (1D) and two-dimensional simulations of the experimental platform. These simulations were used for both the design and the analysis of the experiments. The simulations demonstrate the different phases of hydrodynamic evolution of the target and identify the time windows in which uniform conditions can be achieved. A 1D expansion of the target was found to be adequate to describe the target's evolution for most of the experiment duration. The fast 1D simulations were compared with recent experimental results from the Omega laser facility. The sensitivity of the results to several modeling parameters such as the electron flux limiter and laser resonant absorption is reported.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Novel Proposals for FAIR, Automated, Recommendable, and Robust Workflows

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2022 lightning talks, which cover five broad topics: data integrity of scientific workflows; a machine learning-based recommendation system; a Python toolkit for running dynamic ensembles of simulations; a cross-platform, high-performance computing utility for processing shell commands; and a meta(data) framework for reproducing hybrid workflows.

Abhinit, Ishan↗
DOE OSTI2025

Autonomous phase mapping of gold nanoparticles synthesis with differentiable models of spectral shape

Autonomous experimentation–or self-driving labs–offers a systematic approach to accelerate materials discovery by integrating automated synthesis, characterization, and data-driven decision-making. We present a closed-loop workflow for the on-demand synthesis and structural characterization of colloidal gold nanoparticles, enabling direct mapping from composition to nanoscale structure. Our framework leverages differentiable models of spectral shape to address two central tasks in self-driving labs: (a) phase mapping, or identifying compositional regions with distinct structural behavior; and (b) material retrosynthesis, or optimizing compositions for target structure. Using functional data analysis, we develop a data-driven model with generative pre-training, active learning, and high-throughput experiments to predict spectral responses across composition space. We demonstrate the approach on seed-mediated growth of gold nanoparticles, showcasing its ability to extract design rules, reveal secondary interactions, and efficiently navigate morphology space. Gradient-based optimization of the models enables inverse design, making this a unified platform.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.

1D, 2D, 3D, and tubular 2D nanostructure and nanot↗