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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mobility and threshold voltage extraction in transistors with gate-voltage-dependent contact resistance

The mobility of emerging (e.g., two-dimensional, oxide, organic) semiconductors is commonly estimated from transistor current-voltage measurements. However, such devices often experience contact gating, i.e., electric fields from the gate modulate the contact resistance during measurements, which can lead conventional extraction techniques to estimate mobility incorrectly even by a factor >2. Although this error can be minimized by measuring transistors at high gate-source bias |V gs |, this regime is often inaccessible in emerging devices that suffer from high contact resistance or early gate dielectric breakdown. Here, we propose a method of extracting mobility in transistors with gate-dependent contact resistance that does not require operation at high |V gs |, enabling accurate mobility extraction even in emerging transistors with strong contact gating. Our approach relies on updating the transfer length method (TLM) and can achieve <10% error even in regimes where conventional techniques overestimate mobility by >2×

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reversible writing of high-mobility and high-carrier-density doping patterns in two-dimensional van der Waals heterostructures

A key feature of two-dimensional materials is that the sign and concentration of their carriers can be externally controlled with techniques such as electrostatic gating. However, conventional electrostatic gating has limitations, including a maximum carrier density set by the dielectric breakdown, and ionic liquid gating and direct chemical doping also suffer from drawbacks. In this work, we show that an electron-beam-induced doping technique can be used to reversibly write high-resolution doping patterns in hexagonal boron nitride-encapsulated graphene and molybdenum disulfide (MoS 2 ) van der Waals heterostructures. The doped MoS 2 device exhibits an order of magnitude decrease of subthreshold swing compared with the device before doping, whereas the doped graphene devices demonstrate a previously inaccessible regime of high carrier concentration and high mobility, even at room temperature. We also show that the approach can be used to write high-quality p–n junctions and nanoscale doping patterns, illustrating that the technique can create nanoscale circuitry in van der Waals heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Geometrical control of topological charge transfer in Shakti-Cairo colloidal ice

Lattice transformations that preserve the system topology, but not its geometry, are common in condensed matter systems. However, how geometric constrains influence the topological properties of the lattices is still unclear. Here we show that a geometric transformation between two mixed coordination lattices, from Shakti to Cairo in an artificial colloidal ice, leads to a breakdown of the ice rule in all but one specific geometry. We observe a transfer of topological charge among sublattices which can be controlled in sign and intensity, vanishing at the ice-rule point. These unusual topological effects are absent in magnetic spin ices and they are due to collective, non-local geometric frustration in the particle ice. By merging numerical simulations, theory and experiments, we demonstrate how the charge transfer occurs in the Cairo geometry. The broader implication of our results is that we demonstrate how geometric constraints can control the topological properties of a mesoscopic colloidal system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Orbital-selective metal skin induced by alkali-metal-dosing Mott-insulating Ca2RuO4

Abstract Doped Mott insulators are the starting point for interesting physics such as high temperature superconductivity and quantum spin liquids. For multi-band Mott insulators, orbital selective ground states have been envisioned. However, orbital selective metals and Mott insulators have been difficult to realize experimentally. Here we demonstrate by photoemission spectroscopy how Ca 2 RuO 4 , upon alkali-metal surface doping, develops a single-band metal skin. Our dynamical mean field theory calculations reveal that homogeneous electron doping of Ca 2 RuO 4 results in a multi-band metal. All together, our results provide evidence for an orbital-selective Mott insulator breakdown, which is unachievable via simple electron doping. Supported by a cluster model and cluster perturbation theory calculations, we demonstrate a type of skin metal-insulator transition induced by surface dopants that orbital-selectively hybridize with the bulk Mott state and in turn produce coherent in-gap states.

Physics↗
DOE OSTI2025

Recent advances in enzyme engineering for improved deconstruction of poly(ethylene terephthalate) (PET) plastics

In the last ~20 years, a multitude of natural enzymes have been discovered that can catalyze the breakdown of the common plastic poly(ethylene terephthalate) (PET). While enzymatic PET recycling is an attractive alternative end-of-life route for this waste plastic, the enzymes are not yet optimized for efficient and economical industrial use. Here, we discuss recent advances in engineering these PET-degrading enzymes, which include PET, bis(2-hydroxyethyl) terephthalate (BHET), and 2-hydroxyethyl terephthalic acid (MHET) hydrolases, toward industrially-relevant engineering goals. We place emphasis on trends from past efforts in rational and semi-rational design and emerging areas in directed evolution/high throughput screening and computational design for engineering these enzymes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The effect of switchgrass plant cell wall properties on its deconstruction by thermochemical pretreatments coupled with fungal enzymatic hydrolysis or Clostridium thermocellum consolidated bioprocessing

A combination of thermochemical pretreatment and biological digestion technologies is usually required to overcome lignocellulosic recalcitrance and accomplish effective biomass deconstruction. In this study, we aimed to understand switchgrass breakdown by hydrothermal, dilute acid, dilute alkali, and co-solvent enhanced lignocellulosic fractionation (CELF) pretreatments followed by application of traditional fungal enzymatic hydrolysis (EH) and Clostridium thermocellum consolidated bioprocessing (CBP) to the resulting solids. Unpretreated and pretreated switchgrass and their EH and CBP residues were characterized by a suite of analytical techniques to understand structural changes that occurred during deconstruction. CELF pretreated solids showed the highest accessibility and digestibility by both EH and CBP followed by dilute alkali and then dilute acid/hydrothermal pretreated solids. Lignin removal from biomass had a more positive impact on substrate accessibility and digestibility than did xylan removal, while xyloglucan removal by pretreatment appeared essential for cellulose digestion by fungal enzymes. The extent of CBP digestion of cellulose and non-cellulosic glycans was larger than that by EH. Unlike dilute alkali pretreatment, cellulose crystallinity increased for acid-based pretreatments in the following order: hydrothermal, dilute acid, and CELF. Acid-based pretreatments also substantially reduced cellulose degree of polymerization. All thermochemical and biological digestion approaches increased syringyl to guaiacyl lignin (S/G) ratio and reduced β-O-4 lignin interunit linkage and hydroxycinnamates content from levels in unpretreated switchgrass. The substantial increase in S/G ratio after hydrothermal and dilute alkali preatreatments suggested that high temperatures or alkali removed a large portion of G lignin from switchgrass.

09 BIOMASS FUELS↗
DOE OSTI2020

Reducing dielectric loss and enhancing electrical insulation for multilayer polymer films by nanoconfined ion transport under high poling electric fields

High temperature polar polymers have demonstrated potential for good thermal stability and high dielectric constant at the same time. However, polarization of contaminated impurity ions in polar polymers, even at the ppm level, can significantly increase the dielectric loss at high temperature and low frequencies. One effective strategy to mitigate this problem is to multilayer them with a high temperature nonpolar dielectric polymer to confine impurity ion transport at the nanometer scale. In this study, confined ion transport in high temperature polycarbonate (HTPC)/poly(vinylidene fluoride) (PVDF) multilayer films under high AC electric fields was studied using a direct analytical simulation method. Different from the ion transport under low fields, the ion diffusion model failed to describe the ion transport under high electric fields. An exponential ion distribution profile, which was observed for the DC poling situation, was employed to implement the direct analytical simulation. Confined impurity ion transport under high AC fields was quantitatively understood. As the AC field increased, the mobile ion concentration decreased whereas the diffusion coefficient increased. The decrease of mobile ion concentration was explained by the blockage of impurity ions by the HTPC layers. This knowledge helped in the determination of optimal conditions to polarize impurity ions from the PVDF layers into the HTPC layers. After cooling below the glass transition temperature of HTPC, polarized impurity ions were locked inside the HTPC layers. As a result, increased discharge efficiency and enhanced electrical insulation (i.e., increased dielectric breakdown strength) were achieved for the polarized multilayer films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analytical comparisons of handheld LIBS and XRF devices for rapid quantification of gallium in a plutonium surrogate matrix

This work compares a portable laser-induced breakdown spectroscopy (LIBS) analyzer to a portable X-ray fluorescence (XRF) device for quantification of gallium (Ga) in a plutonium surrogate matrix of cerium (Ce) for the first time. Calibration methods are developed with spectra of Ce–Ga samples from both devices. Here, metrics such as limit of detection (LoD) and mean average percent error (MAPE) are examined to evaluate calibration performance. While the portable LIBS device can yield a nearly instantaneous analytical measurement, its accuracy is hampered by self-absorption. By employing a self-absorption correction and increasing gating delay, LIBS calibrations with errors in the low single percents and LoDs of 0.1% Ga were constructed. The XRF device produces calibrations with superlative sensitivity, yielding LoDs for gallium in the low tens of parts-per-million (ppm), two orders of magnitude lower than the corrected LIBS models. However, a clear trade-off of measurement fidelity is established between the instantaneous analysis of the LIBS device and the minutes-long XRF measurement yielding superior detection limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Spatiotemporal characterization of cerium monoxide in laser ablation plasmas using spectrally-resolved fast-gated imaging

The impact of oxidation chemistry on the emission characteristics and spatial structure of laser-produced Ce metal plasmas was investigated using laser-induced breakdown spectroscopy (LIBS) and time-resolved fast-gated imaging employing narrowband optical filters. Images of the plasma emission show that CeO coexists with atomic species in the periphery and vortex ring of the plasma plume. Image processing was also applied to combine independent monochromatic images of the plasma emission into a single merged image, culminating in a timelapse on the spatiotemporal evolution of atomic and molecular species within the plasma plume. The formation of CeO species was observed to proceed faster for plasmas generated in atmospheres containing larger concentrations of oxygen based on ratios of CeO-to-atomic emission intensities. Furthermore, these same ratios were shown to plateau and decrease at later times (≥25 μs), potentially indicating the depletion of CeO number densities in the plasma as the monoxide undergoes reactions to form higher polyatomic oxides. Altogether, these results provide fundamental insights into the chemical dynamics and intermixing between plasma-gas species in laser ablation cerium plasmas, advancing our understanding on optical signatures of nuclear-relevant materials to enable in-field measurement capabilities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

Machine learning (ML) is rapidly emerging as a pivotal tool in the hydrogen energy industry for the creation and optimization of electrocatalysts, which enhance key electrochemical reactions like the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), the hydrogen oxidation reaction (HOR), and the oxygen reduction reaction (ORR). This comprehensive review demonstrates how cutting-edge ML techniques are being leveraged in electrocatalyst design to overcome the time-consuming limitations of traditional approaches. ML methods, using experimental data from high-throughput experiments and computational data from simulations such as density functional theory (DFT), readily identify complex correlations between electrocatalyst performance and key material descriptors. Leveraging its unparalleled speed and accuracy, ML has facilitated the discovery of novel candidates and the improvement of known products through its pattern recognition capabilities. This review aims to provide a tailored breakdown of ML applications in a format that is readily accessible to materials scientists. Hence, we comprehensively organize ML-driven research by commonly studied material types for different electrochemical reactions to illustrate how ML adeptly navigates the complex landscape of descriptors for these scenarios. We further highlight ML's critical role in the future discovery and development of electrocatalysts for hydrogen energy transformation. Potential challenges and gaps to fill within this focused domain are also discussed. As a practical guide, we hope this work will bridge the gap between communities and encourage novel paradigms in electrocatalysis research, aiming for more effective and sustainable energy solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Recent progress of MnBi 2 Te 4 epitaxial thin films as a platform for realising the quantum anomalous Hall effect

Since the first realisation of the quantum anomalous Hall effect (QAHE) in a dilute magnetic-doped topological insulator thin film in 2013, the quantisation temperature has been limited to less than 1 K due to magnetic disorder in dilute magnetic systems. With magnetic moments ordered into the crystal lattice, the intrinsic magnetic topological insulator MnBi 2 Te 4 has the potential to eliminate or significantly reduce magnetic disorder and improve the quantisation temperature. Surprisingly, to date, the QAHE has yet to be observed in molecular beam epitaxy (MBE)-grown MnBi 2 Te 4 thin films at zero magnetic field, and what leads to the difficulty in quantisation is still an active research area. Although bulk MnBi 2 Te 4 and exfoliated flakes have been well studied, revealing both the QAHE and axion insulator phases, experimental progress on MBE thin films has been slower. Furthermore, understanding how the breakdown of the QAHE occurs in MnBi 2 Te 4 thin films and finding solutions that will enable mass-produced millimetre-size QAHE devices operating at elevated temperatures are required. In this mini-review, we will summarise recent studies on the electronic and magnetic properties of MBE MnBi 2 Te 4 thin films and discuss mechanisms that could explain the failure of the QAHE from the aspects of defects, electronic structure, magnetic order, and consequences of their delicate interplay. Finally, we propose several strategies for realising the QAHE at elevated temperatures in MnBi 2 Te 4 thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Autonomous elemental characterization enabled by a low cost robotic platform built upon a generalized software architecture

Despite the rapidly growing applications of robots in industry, the use of robots to automate tasks in scientific laboratories is less prolific due to the lack of generalized methodologies and the high cost of hardware. This paper focuses on the automation of characterization tasks necessary for reducing cost while maintaining generalization and proposes a software architecture for building robotic systems in scientific laboratory environments. A dual-layer (Socket.IO and ROS) action server design is the basic building block, which facilitates the implementation of a web-based front end for user-friendly operation and the use of ROS Behavior Trees for convenient task planning and execution. A robotic platform for automating mineral and material sample characterization is built upon the architecture, with an open-source, low-cost three-axis computer numerical control gantry system serving as the main robot. A handheld laser induced breakdown spectroscopy (LIBS) analyzer is integrated with a 3D printed adapter, enabling (1) automated 2D chemical mapping and (2) autonomous sample measurement (with the support of an RGB-Depth camera). We demonstrate the utility of automated chemical mapping by scanning the surface of a spodumene-bearing pegmatite core sample with a 1071-point dense hyperspectral map acquired at a rate of 1520 bits per second. Furthermore, we showcase the autonomy of the platform in terms of perception, dynamic decision-making, and execution, through a case study of LIBS measurement of multiple mineral samples. The platform enables controlled and autonomous chemical quantification in the laboratory that complements field-based measurements acquired with the same handheld device, linking resource exploration and processing steps in the supply chain for lithium-based battery materials.

Cao, Xuan [Lawrence Berkeley National Laboratory (↗
DOE OSTI2025

Decoupling electrode kinetics to elucidate reaction mechanisms in alkaline water electrolysis

Alkaline water electrolysis (AWE) presents key advantages, including reduced material costs, enhanced operational stability, and compatibility with non-precious metal catalysts, positioning it as a scalable route for hydrogen production. In this study, we introduce a minimally invasive single-cell configuration incorporating a reference electrode via diaphragm extension to form an internal ion channel. This setup, combined with an interfaced potentiostat and auxiliary electrometer, enables real-time, independent monitoring of anode and cathode behavior, offering high-resolution electrochemical diagnostics. While it is well established that the hydrogen evolution reaction (HER) exhibits sluggish kinetics in alkaline media, our study reveals that this limitation persists even in practical AWE systems where nickel-based substrates are used as electrodes. This observation is supported by both experimental data and voltage breakdown modeling. Arrhenius-type analysis reveals that localized electric fields induced by catalysts shift the reaction kinetics from classical Butler–Volmer behavior toward a Marcus-like regime, where interfacial molecular dynamics and bimolecular charge transfer dominate. We propose a semi-empirical model and a surficial reaction mechanism to describe these dynamics. This work underscores the critical need for cathode innovation and provides a rational framework for designing advanced catalysts and electrode architectures to optimize AWE performance.

08 HYDROGEN↗
DOE OSTI2025

Unraveling membrane electrode assembly design for electrochemical conversion of carbon dioxide to formate/formic acid

This work presents a one-dimensional continuum modeling approach to investigate various cell architectures used for electrochemical conversion of CO 2 to formate/formic acid. Ion transport is simulated by a system of generalized modified Poisson–Nernst–Planck (GMPNP) equations that reflect the reactive transport phenomena including steric effects as the electrolyte solutions become concentrated. In the cathode catalyst layer, ionic current contributions from both the supporting electrolyte and solid-state ionomer are considered. Voltage and CO 2 utilization breakdowns are utilized to deconvolute the impacts of the cell architecture. The origins of (bi)carbonate formation in the cathode are explored, as the subsequent decrease in CO 2 availability is a key reason for low faradaic efficiencies to formate/formic acid. In addition, the role of a supporting electrolyte (KOH) is investigated to understand its tradeoffs: while the K + ions can improve both conductivity and electrochemically active surface area in the cathode, the presence of OH − ions raises the pH and leads to deleterious formation of (bi)carbonates. To this end, we also present parametric studies on the concentration and flow rate of supplied KOH to the cell, to establish a path towards eliminating the need for a supporting electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗