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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 361 records · Page 20

Investigation of Electron Extraction and Protection Layers on Cu 2 O Photocathodes

Many semiconductor photoelectrodes used for solar fuel production require the addition of buffer and protection layers to enhance their solar-to-fuel conversion efficiency and long-term stability. For example, Cu 2 O, which is the most efficient oxide-based photocathode but suffers from photocorrosion, has been assembled with various buffer and protection layers to suppress photocorrosion and use more photoexcited electrons for useful reactions such as water reduction to H 2 . However, the abilities of various buffer and protection layers to extract electrons from Cu 2 O have never been directly evaluated. Instead, their abilities were estimated based on the photocurrent for water reduction after adding a hydrogen evolution catalyst on top of them. In these evaluations, as the photocurrent is affected not only by the buffer or protection layer but also by the catalyst, the ability of the buffer or protection layer to extract electrons from Cu 2 O could not be accurately determined or compared. Here, in this study, we demonstrate that 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPOL), whose reduction rate is faster than the photocorrosion rate of Cu 2 O, can be used as an effective electron scavenger to directly evaluate any change caused by a buffer or protection layer in electron-hole separation in Cu 2 O. In particular, we compared the performances of ZnO and TiO 2 layers on Cu 2 O for extracting electrons and suppressing photocorrosion. We also compared the performances of TiO 2 layers prepared by electrodeposition and atomic layer deposition (ALD) to show that the deposition method can make a striking impact on the performance of the same TiO 2 because it can affect the critical characteristics of the layer (e.g., defect levels, conductivity, interfacial atomic arrangements) that govern interfacial charge transfer in multilayer photoelectrodes.

36 MATERIALS SCIENCE↗

Balancing Panchromatic Absorption and Multistep Charge Separation in a Compact Molecular Architecture

A panchromatic triad and a charge-separation triad are joined in a crossbar architecture to capture solar energy. The panchromatic triad (T) is comprised of a central free-base porphyrin that is strongly coupled via direct ethyne linkages to two perylene-monoimides. Here, the charge-separation unit incorporates a free-base or zinc chlorin (C or ZnC) as a hole acceptor (or electron donor) and a perylene-diimide (PDI) as an electron acceptor, both attached to the porphyrin via diphenylethyne linkers. The free-base porphyrin is common to both light-harvesting and charge-separation motifs. The chlorin and PDI also function as ancillary light absorbers, complementing direct excitation of the panchromatic triad to produce the discrete lowest excited state of the array (T*). Attainment of full charge separation across the pentad entails two steps: (1) an initial excited-state hole/electron transfer process to oxidize the chlorin (and reduce the triad) or reduce the PDI (and oxidize the triad); and (2) subsequent ground-state electron/hole migration to produce oxidized chlorin and reduced PDI. Full charge separation for pentad ZnC-T-PDI to generate ZnC + -T-PDI¯ occurs with a quantum yield of ~30% and mean lifetime ~1 μs in dimethyl sulfoxide. For C-T-PDI, initial charge separation is followed by rapid charge recombination. The molecular designs and studies reported here reveal the challenges of balancing the demands for charge separation (linker length and composition, excited-state energies, redox potentials, and medium polarity) with the constraints for panchromatic absorption (strong electronic coupling of the porphyrin and two perylene-monoimide units) for integrated function in solar-energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

π-Extended Ligands in Two-Coordinate Coinage Metal Complexes

Two-coordinate carbene-M I -amide (cMa, M I = Cu, Ag, Au) complexes have emerged as highly efficient luminescent materials for use in a variety of photonic applications, due to their extremely fast radiative rates via thermally activated delayed fluorescence (TADF) from an interligand charge transfer (ICT) process. A series of cMa derivatives were prepared to examine the variables which affect the radiative rate with the goal of understanding the parameters that control the radiative TADF process in these materials. We find that blue emissive complexes with high photoluminescence efficiency (Φ PL > 0.95) and fast radiative rates (k r = 4 x 10 6 s -1 ) can be achieved by selectively extending the π-system of the carbene and amide ligands. Of note is the role played by increasing the separation between the hole and electron in the ICT excited state. Analysis of temperature dependent luminescence data along with theoretical calculations indicate that the hole-electron separation alters the energy gap between the lowest energy singlet and triplet states (ΔE ST ) while keeping the radiative rate for the singlet state unchanged. As a result, this interpretation provides guidelines for the design of new cMa derivatives with even faster radiative rates as well as those with slower radiative rates and thus extended excited state lifetimes.

14 SOLAR ENERGY↗

Optical and photoemission investigation of structural and magnetic transitions in the iron-based superconductor Sr 0.67 Na 0.33 Fe 2 As 2

We report the temperature-dependent optical conductivity and angle-resolved photoemission spectroscopy (ARPES) studies of the multiband iron-based superconductor Sr 0.67 Na 0.33 Fe 2 As 2 . Measurements were made in the high-temperature tetragonal paramagnetic phase, below the structural and magnetic transitions at $T_N$ $≃$ 125 K in the orthorhombic spin-density-wave (SDW)-like phase and $T_r$ $≃$42 K in the reentrant tetragonal double-Q magnetic phase where both charge and SDWorder exist, and below the superconducting transition at $T_c$ $≃$ 10 K. The free-carrier component in the optical conductivity is described by two Drude contributions: one strong and broad and the other weak and narrow. The broad Drude component decreases dramatically below TN and Tr , with much of its strength being transferred to a bound excitation in the midinfrared, while the narrow Drude component shows no anomalies at either of the transitions, actually increasing in strength at low temperature while narrowing dramatically. The behavior of an infrared-active mode suggests zone folding below Tr. Below Tc the dramatic decrease in the low-frequency optical conductivity signals the formation of a superconducting energy gap. ARPES reveals holelike bands at the center of the Brillouin zone (BZ), with both electron- and holelike bands at the corners. Below $T_N$, the hole pockets at the center of the BZ decrease in size, consistent with the behavior of the broad Drude component; however, below $T_r$ the electronlike bands shift and split, giving rise to a low-energy excitation in the optical conductivity at $≃$20 meV. The $C_2$ and $C_4$ magnetic states, with resulting spin-density-wave and charge-SDW order, respectively, lead to a significant reconstruction of the Fermi surface that has profound implications for the transport originating from the electron and hole pockets but appears to have relatively little impact on the superconductivity in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hole-Trapping-Induced Stabilization of Ni 4+ in SrNiO 3 /LaFeO 3 Superlattices

Creating new functionality in materials containing transition metals is predicated on our ability to control the associated charge states. For a given metal, forming lower oxidation states is typically easier than generating higher values, and there is an upper limit on valence that is not exceeded under normal conditions. Here we demonstrate that we can exceed the normal upper limit of 3+ for Ni and Fe via synthesis of (SrNiO 3 )m/(LaFeO 3 )n superlattices by tuning n and m. The Goldschmidt tolerance constraints are lifted and SrNi 4+ O 3 with holes on adjacent O anions can be stabilized as a perovskite at the single unit cell level (m = 1). Spectroscopy reveals that the n = 1 superlattice contains Ni 3+ and Fe 4+ , whereas Ni 4+ and Fe 3+ are observed in the n = 5 superlattice. Here, our results show that the B-site cation valences can be tuned by controlling the magnitude of the FeO6 octahedral rotations which in turn drive the energy balance between Ni 3+ /Fe 4+ and Ni 4+ /Fe 3+ , thus controlling emergent electrical properties such as the band alignment and resulting hole confinement. We suggest that this approach may be generally useful for synthesizing novel, metastable layered structures with new functionalities.

36 MATERIALS SCIENCE↗

Dynamics of self-hybridized exciton–polaritons in 2D halide perovskites

Abstract Excitons, bound electron–hole pairs, in two-dimensional hybrid organic inorganic perovskites (2D HOIPs) are capable of forming hybrid light-matter states known as exciton-polaritons (E–Ps) when the excitonic medium is confined in an optical cavity. In the case of 2D HOIPs, they can self-hybridize into E–Ps at specific thicknesses of the HOIP crystals that form a resonant optical cavity with the excitons. However, the fundamental properties of these self-hybridized E–Ps in 2D HOIPs, including their role in ultrafast energy and/or charge transfer at interfaces, remain unclear. Here, we demonstrate that >0.5 µm thick 2D HOIP crystals on Au substrates are capable of supporting multiple-orders of self-hybridized E–P modes. These E–Ps have high Q factors (>100) and modulate the optical dispersion for the crystal to enhance sub-gap absorption and emission. Through varying excitation energy and ultrafast measurements, we also confirm energy transfer from higher energy E–Ps to lower energy E–Ps. Finally, we also demonstrate that E–Ps are capable of charge transport and transfer at interfaces. Our findings provide new insights into charge and energy transfer in E–Ps opening new opportunities towards their manipulation for polaritonic devices.

42 ENGINEERING↗

Modeling the Charge and Exciton Distributions in Phosphorescent White Organic Light-Emitting Diodes

A comprehensive numerical model is developed to quantitatively analyze the charge and exciton distributions in phosphorescent white organic light emitting diodes (WOLEDs). The model encompasses bipolar charge drift-diffusion transport with doping-dependent charge mobilities, field-dependent charge hopping across multiple interfaces, exciton generation, diffusion, energy transfer, radiative decay, and non-radiative exciton annihilation. The model is validated by direct measurement of the exciton distribution in monochromatic phosphorescent OLEDs. It is then applied to complex, multilayer WOLEDs where it is used to accurately predict their intensity and current-dependent spectral shifts. The magnitudes of different exciton loss channels in WOLEDs are calculated and quantitatively compared. This model provides an alternative for the many experimental iterations commonly used to optimize the color balance of complex OLEDs. In this context, the model inspired the addition of a hole blocking layer in the WOLED to balance the charge conduction and reduce spectral shifts – a design that is verified by experiment.

42 ENGINEERING↗

Thermally Stable Ruthenium Contact for Robust p‑Type Tellurium Transistors

Tellurium (Te) is attractive for p-channel transistors due to its high hole mobility. Despite having a low thermal budget suitable for back-end-of-line (BEOL) monolithic integration, the practical realization of Te transistors is hindered by its thermal stability. In this work, we investigate thermal stability for Te thin films grown via scalable thermal evaporation. Our findings identify ruthenium as a more thermally stable contact for p-type Te transistors, capable of withstanding temperatures up to 250 °C. Ruthenium exhibits significantly lower diffusivity in Te compared to other contact metals commonly used such as nickel and palladium. Using the transfer-length method, we measured a contact resistance of 1.25 kΩ·μm at the ruthenium-tellurium interface. Additionally, the incorporation of high-κ ZrO2 encapsulation not only suppresses the sublimation of the Te channel at elevated temperatures but also serves as the gate dielectric in top-gate devices operating at 1 V, achieving an on/off current ratio of 105.

Rahman, I K M Reaz↗

Adaptive Hybridizable Discontinuous Galerkin discretization of the Grad–Shafranov equation by extension from polygonal subdomains

In this work, we propose a high-order adaptive numerical solver for the semilinear elliptic boundary value problem modeling magnetic plasma equilibrium in axisymmetric confinement devices. In the fixed boundary case, the equation is posed on curved domains with piecewise smooth curved boundaries that may present corners. The solution method we present is based on the hybridizable discontinuous Galerkin method and sidesteps the need for geometry-conforming triangulations thanks to a transfer technique that allows to approximate the solution using only a polygonal subset as computational domain. Moreover, the solver features automatic mesh refinement driven by a residual-based a posteriori error estimator. As the mesh is locally refined, the computational domain is automatically updated in order to always maintain the distance between the actual boundary and the computational boundary of the order of the local mesh diameter. Numerical evidence is presented of the suitability of the estimator as an approximate error measure for physically relevant equilibria with pressure pedestals, internal transport barriers, and current holes on realistic geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ultrafast Dynamics of Molecules on Surfaces Studied with Time-Resolved XUV Photoelectron Spectroscopy (Final Report)

In this project we set out to make technical advances in time-resolved photoemission from surfaces and study molecule-surface charge transfer processes. Combining a novel light source developed at Stony Brook with a new type of time-of-flight photoemission electron microscope (TOF k-mic) developed in Mainz, Germany, we achieved the former goal. Our light source, based on cavity-enhanced high harmonic generation at 61 MHz repetition rate, enables ultrafast time-resolved photoemission experiments to be conducted with orders of magnitude higher photocurrents than otherwise possible. Critically, this provides the high dynamic range necessary to study perturbatively excited samples, such that one can study the intrinsic dynamics of electrons and holes as they would occur in a device. Combining our light source with the TOF k-mic, we’ve achieved an overall improvement in data rate of time- and angle-resolved photoemission (tr-ARPES) of approximately four orders of magnitude over the previous state-of-the-art using kHz-repetition rate sources and conventional hemispherical electron analyzers. This new instrument is now being used in experiments on 2D materials and organic semiconductors.

74 ATOMIC AND MOLECULAR PHYSICS↗

Godiva IV Thermal Neutron Dosimetry Modeling and Variance Reduction

The transfer of the Godiva IV experiment from the Los Alamos Critical Experiments Facility (LACEF) to the National Critical Experiments Research Center (NCERC) introduced a vastly different experiment room return to the neutron flux. The contribution of the background to the burst neutron energy spectrum is significant in the thermal and epithermal neutron energies. Target materials may be placed in various locations in the Godiva room, or outside of the room, for thermal neutron activation. Modeling of this dosimetry problem in Monte Carlo N-Particle (MCNP) presented a novel challenge compared to previous Godiva IV glory hole irradiation simulations. An advanced dosimetry modeling framework for high efficiency calculations in locations far from the Godiva IV fission source was desired. The mesh-based weight windows and point detector advanced variance reduction techniques in MCNP were implemented and tested using adaptations of the critical experiment benchmark model of the Godiva IV problem. The models were validated against measured activations of Nickel, Indium, Scandium, and Cobalt foils at locations 2 meters from the Godiva IV core. Dosimetry measurements were performed in collaboration with Sandia National Laboratory. The weight windows and point detector variance reduction coupled method resulted in the highest problem efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Conditional Generative Adversarial Networks for Solving Heat Transfer Problems

Generative Adversarial Networks (GANs) have been used as a deep learning approach to solving physics and engineering problems. Using deep learning for these problems is attractive in that reasonably accurate models can be inferred from only raw data, eliminating the need to define the exact physical equations governing a problem. We expand on previous work using GANs to generate steady-state solutions to the two-dimensional heat equation. Using a basic conditional GAN (cGAN), we generate accurate solutions for rectangular domains conditioned on four edge boundary conditions (MAE < 0.5%). For finding steady-state solutions over arbitrary two-dimensional domains (not constrained to rectangles), we use a cGAN designed for image-to-image translation. We train this GAN on various types of geometric domains (circles, squares, triangles, shapes with one circular or rectangular hole), achieving accurate results on test data made up of geometries similar to those in training (MAE < 1%). For both of these GANs, we experiment with different loss function terms, showing that a term using the gradients of solution images significantly improves the basic cGAN but not the image-to-image GAN. Lastly, we show that the image-to-image GAN performs poorly when applied to two-dimensional geometries that vary in structure from training data (MAE < 8% for shapes with multiple holes or different shaped holes). This demonstrates the cGAN's lack of generalizability. While the cGAN is an accurate and computationally efficient method when trained and tested on similarly structured data, it is a much less reliable method when applied to data that is slightly different in structure from the training data.

97 MATHEMATICS AND COMPUTING↗

Light-Dependent Impedance Spectra and Transient Photoconductivity in a Ruddlesden–Popper 2D Lead–Halide Perovskite Revealed by Electrical Scanned Probe Microscopy and Accompanying Theory

Electric force microscopy was used to record the light-dependent impedance spectrum and the probe transient photoconductivity of a film of butylammonium lead iodide, BA 2 PbI 4 , a 2D Ruddlesden–Popper perovskite semiconductor. The impedance spectrum of BA 2 PbI 4 showed modest changes as the illumination intensity was varied up to 1400 mW cm –2 , in contrast with the comparatively dramatic changes seen for 3D lead–halide perovskites under similar conditions. BA 2 PbI 4 ’s light-induced conductivity had a rise time and decay time of ~100 μs, 10 4 slower than expected from direct electron–hole recombination yet 10 5 faster than the conductivity-recovery times recently observed in 3D lead–halide perovskites and attributed to the relaxation of photogenerated vacancies. What sample properties are probed by electric force microscope measurements remains an open question. A Lagrangian-mechanics treatment of the electric force microscope experiment was recently introduced by Dwyer, Harrell, and Marohn which enabled the calculation of steady-state electric force microscope signals in terms of a complex sample impedance. Here this impedance treatment of the tip–sample interaction is extended, through the introduction of a time-dependent transfer function, to include time-resolved electrical scanned probe measurements. Here, it is shown that the signal in a phase-kick electric force microscope experiment, and therefore also the signal in a time-resolved electrostatic force microscope experiment, can be written explicitly in terms of the sample’s time-dependent resistance (i.e., conductivity).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine-learning force-field models for dynamical simulations of metallic magnets

We review recent advances in machine-learning (ML) force-field methods for Landau–Lifshitz–Gilbert simulations of itinerant electron magnets, focusing on their scalability and transferability. Built on the principle of locality, a deep neural-network model is developed to efficiently and accurately predict electron-mediated forces governing spin dynamics. Symmetry-aware descriptors constructed through a group-theoretical approach ensure rigorous incorporation of both lattice and spin-rotation symmetries. The framework is demonstrated using the prototypical s-d exchange model widely employed in spintronics. ML-enabled large-scale simulations reveal novel nonequilibrium phenomena, including anomalous coarsening of tetrahedral spin order on the triangular lattice and the freezing of phase-separation dynamics in lightly hole-doped, strong-coupling square-lattice systems. These results establish ML force-field frameworks as scalable, accurate, and versatile tools for modeling nonequilibrium spin dynamics in itinerant magnets.

Artificial neural networks↗

The electron-transfer intermediates of the oxygen evolution reaction (OER) as polarons by in situ spectroscopy

The conversion of diffusive forms of energy (electrical and light) into short, compact chemical bonds by catalytic reactions regularly involves moving a carrier from an environment that favors delocalization to one that favors localization. While delocalization lowers the energy of the carrier through its kinetic energy, localization creates a polarization around the carrier that traps it in a potential energy minimum. The trapped carrier and its local distortion—termed a polaron in solids—can play a role as a highly reactive intermediate within energy-storing catalytic reactions but is rarely discussed as such. Here, we present this perspective of the polaron as a catalytic intermediate through recent in situ and time-resolved spectroscopic investigations of photo-triggered electrochemical reactions at material surfaces. The focus is on hole-trapping at metal–oxygen bonds, denoted M–OH*, in the context of the oxygen evolution reaction (OER) from water. The potential energy surface for the hole-polaron defines the structural distortions from the periodic lattice and the resulting “active” site of catalysis. This perspective will highlight how current and future time-resolved, multi-modal probes can use spectroscopic signatures of M–OH* polarons to obtain kinetic and structural information on the individual reaction steps of OER. A particular motivation is to provide the background needed for eventually relating this information to relevant catalytic descriptors by free energies. Lastly, the formation of the O–O chemical bond from the consumption of M–OH*, required to release O 2 and store energy in H 2 , will be discussed as the next target for experimental investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Doping evolution of the Mott–Hubbard landscape in infinite-layer nickelates

The recent observation of superconductivity in N d 0.8 S r 0.2 N i O 2 has raised fundamental questions about the hierarchy of the underlying electronic structure. Calculations suggest that this system falls in the Mott–Hubbard regime, rather than the charge-transfer configuration of other nickel oxides and the superconducting cuprates. Here, we use state-of-the-art, locally resolved electron energy-loss spectroscopy to directly probe the Mott–Hubbard character of N d 1 − x S r x N i O 2 . Upon doping, we observe emergent hybridization reminiscent of the Zhang–Rice singlet via the oxygen-projected states, modification of the Nd 5d states, and the systematic evolution of Ni 3d hybridization and filling. These experimental data provide direct evidence for the multiband electronic structure of the superconducting infinite-layer nickelates, particularly via the effects of hole doping on not only the oxygen but also nickel and rare-earth bands.

36 MATERIALS SCIENCE↗

Constraints on dark matter from dynamical heating of stars in ultrafaint dwarfs. I. MACHOs and primordial black holes

We place limits on dark matter made up of compact objects significantly heavier than a solar mass, such as MACHOs or primordial black holes (PBHs). In galaxies, the gas of such objects is generally hotter than the gas of stars and will thus heat the gas of stars even through purely gravitational interactions. Ultrafaint dwarf galaxies (UFDs) maximize this effect. Observations of the half-light radius in UFDs thus place limits on MACHO dark matter. We build upon previous constraints with an improved heating rate calculation including both direct and tidal heating, and consideration of the heavier mass range above 10 4 M ⊙ . Additionally we find that MACHOs may lose energy and migrate in to the center of the UFD, increasing the heat transfer to the stars. UFDs can constrain MACHO dark matter with masses between about 10 M ⊙ and 10 8 M ⊙ and these are the strongest constraints over most of this range. Published by the American Physical Society 2024

Graham, Peter W. (ORCID:0000000216001601)↗

Low-temperature sprayed SnO x nanocomposite films with enhanced hole blocking for efficient large area perovskite solar cells

Scalable fabrication of charge transport layers with high uniformity and compactness is essential for the commercialization of perovskite solar cells (PSCs). Cost-effective deposition of high-quality electron transport layers (ETLs) is a particularly important step to achieve low-cost, efficient and large-area PSCs. Here, an open-air (relative humidity of 40–50%) and low-temperature (≤100 °C) ultrasonic spray coating of tin oxide (SnO 2 ) nanocomposite films incorporating nanocrystalline SnO 2 nanoparticles in an amorphous SnO x matrix is demonstrated to fabricate large-area ETLs for planar PSCs. The optimized SnO 2 /SnO x nanocomposite exhibits significantly enhanced hole-blocking and high-power conversion efficiencies of 18% and 16% for planar PSCs with an active area of 0.2 cm 2 and 1 cm 2 , respectively. More importantly, the devices show little current–voltage hysteresis as well as good shelf-life stability by maintaining ~90% of the initial performance without encapsulation after 2500 hours storage under inert conditions. Additionally, high voltages of >6.0 V have been obtained for solar modules of 2.1 cm 2 aperture area comprising six sub-cells in series, suggesting that the low-temperature, open-air and fast spray coating is suitable and transferable to deposit large-area charge transport layers for scalable PSCs or other optoelectronic devices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗