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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 541 records · Page 30

Chemically tuned intermediate band states in atomically thin Cu x GeSe/SnS quantum material for photovoltaic applications

A new generation of quantum material derived from intercalating zerovalent atoms such as Cu into the intrinsic van der Waals gap at the interface of atomically thin two-dimensional GeSe/SnS heterostructure is designed, and their optoelectronic features are explored for next-generation photovoltaic applications. Advanced ab initio modeling reveals that many-body effects induce intermediate band (IB) states, with subband gaps (~0.78 and 1.26 electron volts) ideal for next-generation solar devices, which promise efficiency greater than the Shockley-Queisser limit of ~32%. The charge carriers across the heterojunction are both energetically and spontaneously spatially confined, reducing nonradiative recombination and boosting quantum efficiency. Using this IB material in a solar cell prototype enhances absorption and carrier generation in the near-infrared to visible light range. Tuning the active layer’s thickness increases optical activity at wavelengths greater than 600 nm, achieving ~190% external quantum efficiency over a broad solar wavelength range, underscoring its potential in advanced photovoltaic technology.

36 MATERIALS SCIENCE↗

Combining Organic Cations of Different Sizes Grants Improved Control over Perovskitoid Dimensionality and Bandgap

Because mixed-halide wide-bandgap (1.6-2.0 eV) perovskite solar cells suffer from operating instability related to light-induced halide segregation, it is of interest to study alternative means of bandgap widening. Perovskitoids combine wide bandgaps and structural stability resulting from face- or edge-sharing octahedral connections in their crystal structures. Unfortunately, there existed no prior reports of three-dimensional (3D) perovskitoids having direct bandgaps with optical absorption edges less than 2.2 eV. As the most significant predictor of perovskitoid bandgaps is the fraction of corner-sharing in their crystal structures, we hypothesized that increasing the amount of corner-sharing would access lower bandgaps than previously reported. Here, we accomplished this by mixing a spacer cation within the size range for 3D perovskitoid formation with a smaller perovskite-forming cation. We explored three spacer cations of different sizes: ethylammonium (EA), cyclopropylammonium (c-C3A), and cyclobutylammonium (c-C4A), combining these with methylammonium (MA), and found that the middle cation, c-C3A, pairs with MA to form a 3D perovskitoid with the formula (c-C3A) 3 (MA) 3 Pb 5 I 16 and a direct bandgap with an optical absorption edge at 2.0 eV. Solution-processed films of this perovskitoid showed improved light stability over mixed-halide perovskites, and solar cells based on these films exhibit increased maximum power point operating stability compared to reference mixed-halide devices.

Gilley, Isaiah W. [Northwestern University, Evanst↗

Bragg-Primakoff axion photoconversion in crystal detectors

Abstract Axions and axion-like pseudoscalar particles with dimension-5 couplings to photons exhibit coherent Primakoff scattering with ordered crystals at keV energy scales, making for a natural detection technique in searches for solar axions. We find that there are large suppressive corrections, potentially greater than a factor of$$ \mathcal{O} $$ O (10 3 ), to the coherent enhancement when taking into account absorption of the final state photon. This effect has already been accounted for in light-shining-through-wall experiments through the language of Darwin classical diffraction, but is missing from the literature in the context of solar axion searches that use a matrix element approach. We extend the treatment of the event rate with a heuristic description of absorption effects to bridge the gap between these two languages. Furthermore, we explore the Borrmann effect of anomalous absorption in lifting some of the event rate suppression by increasing the coherence length of the conversion. We study this phenomenon in Ge, NaI, and CsI crystal experiments and its impact on the projected sensitivities of SuperCDMS, LEGEND, and SABRE to the solar axion parameter space. Lastly, we comment on the reach of multi-tonne scale crystal detectors and strategies to maximize the discovery potential of experimental efforts in this vein.

Physics↗

Understanding spectral dependance of laser-induced damage precursors in dielectric materials (Full report_23-ERD-006)

The performance of high-energy laser systems is constrained by laser-induced damage in dielectric coatings, particularly those containing hafnium oxide (HfO 2 ). While thresholds at fundamental Nd harmonics are well studied, the spectral dependence of damage initiation—especially under dual-wavelength irradiation—remains poorly characterized. This project provides the first systematic investigation of wavelength-dependent laser damage in hafnia coatings, focusing on nanoscale precursors such as craze lines, nanobubbles, stoichiometric variations, nodules, and controlled crystallization. Coatings were fabricated via ion beam sputtering and electron-beam deposition and characterized using spectrophotometry, ellipsometry, AFM, GI-XRD, RBS, PCI absorption, and fs/ns laser damage testing. Results show that craze lines, benign under infrared light, strongly initiate damage under UV due to wavelength-selective field intensification. Substituting xenon for argon suppresses nanobubbles and improves UV thresholds by up to 32%. Oxygen modulation reveals that fully oxidized films maximize UV resistance, though at the cost of porosity and stress in multilayers. HfO 2 –SiO 2 composites resist crystallization and defects while achieving ppm-level absorption and elevated thresholds, whereas full crystallization of HfO 2 enhances LIDT by reducing defects and improving thermal transport. Collectively, these findings link photon energy, defect states, and bandgap collapse, providing a predictive framework for wavelength-dependent laser damage. The outcomes directly inform the design of durable, multi-wavelength coatings for facilities such as NIF, MEC, HAPLS, and DPAL, advancing the readiness of next-generation optics.

36 MATERIALS SCIENCE↗

The Composite Spectrum of QSO Absorption Line Systems in DESI DR2

We present details regarding the construction of a composite spectrum of quasar (QSO) absorption line systems. In this composite spectrum we identify more than 70 absorption lines, and observe oxygen and hydrogen emission features at a higher signal-to-noise ratio than in any previous study. As the light from a distant quasar travels towards an observer, it may interact with the circumgalactic medium environment of an intervening galaxy, forming absorption lines. In order to maximize the signal of these absorption lines, we have selected a sample of 238,838 quasar spectra from the second data release of the Dark Energy Spectroscopic Instrument (DESI), each identified to have absorption lines resulting from such an interaction. By stacking these spectra in the restframe of the absorption, and calculating a median composite spectrum, we are able to isolate and enhance these absorption lines. We provide a full atlas of all detected absorption and emission lines as well as their fit centroids and equivalent width values. This atlas should aid in future studies investigating the compositions and physical conditions of these absorbers.

Napolitano, Lucas [Wyoming U.] (ORCID:000000025166↗

Entangled light–matter interactions and spectroscopy

Entangled photons exhibit non-classical light–matter interactions that create new opportunities in materials and molecular science. Notably, in entangled two-photon absorption, the intensity-dependence scales linearly as if only one photon was present. The entangled two-photon absorption cross section approaches but does not match the one-photon absorption cross section. The entangled two-photon cross section also does not follow classical two-photon molecular design motifs. Questions such as these seed the rich but nascent field of entangled light–matter interactions. In this work, we use the experimental developments in entangled photon spectroscopy to outline the current status of the field. Now that the fundamental tools are outlined, it is time to start the exploration of how materials, molecules, and devices can control or utilize interactions with entangled photons.

36 MATERIALS SCIENCE↗

Quantum Light Imaging of the Plant Root─Rhizobacteria─System Using iLOV Fluorescence

It has been demonstrated recently that the use of specific quantum states of light for two-photon microscopy can lead to a substantial reduction of the intensity of light needed for the imaging of biological objects. This opens new ways to better understand the delicate mechanisms of the interactions of living organisms in the rhizosphere on an extended time scale without optical damage or alteration of their native behavior. Herein, we report a successful realization of entangled two-photon excited fluorescence microscopy of wheat plant roots and a set of biological samples, including purified iLOV protein, bacterial cells expressing iLOV, and combination of these under an extremely low excitation intensity. The entangled two-photon coupling strength of iLOV was modeled using electronic structure calculations which demonstrated that the FMN chromophore in the iLOV protein has an entangled two-photon absorption (ETPA) cross section that is large enough for imaging using weak quantum light for fluorescence excitation. Successful imaging of plant-associated Pantoea sp. YR343 cells expressing iLOV validates the feasibility of using iLOV as a molecular label for characterizing plant-microbe interactions based on entangled photon imaging. In conclusion, the results demonstrate the advantageous use of entangled photon imaging under noninvasive and nondestructive conditions.

Varnavksi, Oleg [Univ. of Michigan, Ann Arbor, MI ↗

3D Printing of Liquid Crystal Elastomer Foams for Enhanced Energy Dissipation Under Mechanical Insult

Polymer foams are an essential class of lightweight materials used to protect assets against mechanical insults, such as shock and vibration. Two features are important to enhance their energy absorption characteristics: the foam structure and the matrix phase mechanical behavior. This study investigates novel approaches to control both of these features to enhance the energy absorption capability of flexible lattice foams. First, we consider 3D printing via digital light processing (DLP) as a method to control the foam mesostructure across a suite of periodic unit cells. Second, we introduce an additional energy dissipation mechanism in the solid matrix phase material by 3D printing the lattice foams with polydomain liquid crystal elastomer (LCE), which undergo a mechanically induced phase transition under large strains. This phase transition is associated with LC mesogen rotation and alignment and provides a second mechanism for mechanical energy dissipation in addition to the viscoelastic relaxation of the polymer network. Here, we contrast the 3D printed LCE lattices with conventional, thermomechanically near-equivalent elastomer lattice foams to quantify the energy-absorbing enhancement the LCE matrix phase provides. Under cyclic quasi-static uniaxial compression conditions, the LCE lattices show dramatically enhanced energy dissipation in uniaxial compression compared to the non-LCE equivalent foams printed with a commercially available photocurable elastomer resin. The lattice geometry also plays a prominent role in determining the energy dissipation ratio between the LCE and non-LCE foams. We show that when increasing the lattice connectivity, the foam deformation transitions from bending-dominated to stretching-dominated deformations, which generates higher axial strains in the struts and higher energy dissipation in the lattice foam, as stretching allows greater mesogen rotation than bending. The LCE foams demonstrate superior energy absorption during the repeated dynamic loading during drop testing compared with the non-LCE equivalent foams, demonstrating the potential of LCEs to enhance physical protection systems against mechanical impact.

3D printing↗

Editorial special issue: Advancing foundational sun-induced chlorophyll fluorescence science

The first research on the possibilities offered by chlorophyll-a fluorescence to track the daily course of CO 2 assimilation by leaves dates back to the last century (Kautsky and Hirsch, 1931). In the second half of the XXth Century, the development of the field of active fluorescence, which relies mainly on the pulse amplitude modulation (PAM) fluorimetry technique, allowed the unraveling of the relationship between the yield of chlorophyll-a fluorescence and photochemistry (linear electron transport), which is modulated by a third process known as non-photochemical quenching (Genty et al., 1989). Since then, active fluorescence has been regularly used in ecophysiology, forestry, and crop sciences to understand the plant response to stress (Schreiber, 2004). Since the beginning of the 2000s, the development of portable field spectrometers allows for measuring passive sun-induced fluorescence (SIF) at strong solar or telluric absorption features, which do not rely on the use of artificial excitation light (e.g., Meroni and Colombo, 2006; Meroni et al., 2009; Perez-Priego et al., 2005). Since then, the field has rapidly evolved, and now fluorescence is measurable with automated field spectrometers in the field (Grossmann et al., 2018; Gu et al., 2019b; Rossini et al., 2010), airborne platforms (Rascher et al., 2015; Zarco-Tejada et al., 2000), and satellites (Guanter et al., 2012; Sun et al., 2018). These advances offer the potential to couple ecosystem-scale measurements of CO 2 fluxes and SIF to probe new aspects related to ecosystem structural impacts on SIF andphotosynthesis processes at different time-scales and on different ecosystems (e.g., Damm et al., 2010; Magney et al., 2019; Porcar-Castell et al., 2021). While SIF has been proven as a good proxy of gross primary productivity (GPP), mainly across large spatial and temporal gradients, a series of studies showed that different factors could confound this relationship, namely different canopy structures (e.g., Dechant et al., 2020; Migliavacca et al., 2017), stress conditions (e.g., Martini et al., 2022; Wieneke et al., 2018; Wohlfahrt et al., 2018), nutritional conditions (Cendrero-Mateo et al., 2015; Martini et al., 2019), species-specific differences (e.g., Van Wittenberghe et al., 2013) and light regimes (e.g., Liu and Liu, 2018). At the same time, the modeling of SIF developed rapidly (Gu et al., 2019a; Han et al., 2022; Han et al., 2021; van der Tol et al., 2014; van der Tol et al., 2009) and with an increasing degree of realism, offering the possibility to retrieve important vegetation parameters from remote sensing (Pacheco-Labrador et al., 2019; Verrelst et al., 2015; Verrelst et al., 2016; Zhang et al., 2014). Excellent and comprehensive reviews of the field are by (Mohammed et al., 2019; Porcar-Castell et al., 2021; Porcar-Castell et al., 2014; Sun et al., 2023a; Sun et al., 2023b). Despite the exponential increase in the number of publications in the field, significant progress is still needed. Here, this special issue aims to report foundational SIF science, including theoretical modeling and measurement-based research that is urgently needed to unleash the full potential of SIF for physiological and ecological applications at scales spanning from leaf to globe. The 14 articles collected in this special issue reported on the following specific aspects: first, technical capabilities enabling spectrally resolved SIF observations and their inter-comparability in space and time; second, theoretical developments in SIF-photosynthesis relationships to correctly interpret the signal and extract mechanistic information on vegetation structure and function; third, evaluation of the potential of SIF to track process beyond photosynthesis, such as transpiration; fourth, large scale-applications of SIF observations; and finally, upscaling fluorescence from leaf to canopy scales.

54 ENVIRONMENTAL SCIENCES↗

The causal relationship between melt pool geometry and energy absorption measured in real time during laser-based manufacturing

During laser powder bed fusion additive manufacturing, laser power absorption is governed by a pro -tean pool of molten metal that can present as a highly reflective surface, a deeply absorbing cavity, or some amalgamation thereof. These melt pool dynamics have been linked to defect creation, porosity, and surface finish quality. Although these are therefore critical for determining final part quality, their in-stantaneous influence on laser absorption have only been explored through simulation. To date, direct real-time observations have been elusive due to the locally extreme environment. In this work, we fo-cus a laser on Ti-6Al-4V powder and bare plate while quantifying the time-dependent, absolute energy absorption by monitoring omnidirectional backscattered laser intensity. We also simultaneously record the projective melt pool geometries with high-speed synchrotron x-ray imaging. We find that laser ab-sorption strongly reflects the stability of the vapor depression over a wide range of applied laser powers, oxygen content in the processing atmosphere, and with the presence of powder. During laser scanning of a powder bed surface, we find a significant absorption reduction after 400 mu s due to a dramatic change in the vapor depression aspect ratio-an event known to create porosity. Furthermore, as several industrial scan strate-gies necessitate thousands of these events during a build, their identification and control is of significant practical importance. Lastly, a normalized enthalpy model is demonstrated to be effective in quantifying the relationship between the laser absorption and cavity depth, even under transient conditions. In addi-tion to providing vital quantitative data for simulation calibration, the correlation of melt pool geometry with laser absorption during realistic processing conditions suggests the use of a total backscattered light detection system for real-time process control.

36 MATERIALS SCIENCE↗

Elucidation of the Active Sites in Single-Atom Pd 1 /CeO 2 Catalysts for Low-Temperature CO Oxidation

Supported precious metals with atomic dispersion are of great interest in catalysis due to their potentials in achieving maximum atom efficiency and unique reactivities. Herein, the active sites for low-temperature CO oxidation are elucidated over single-atom Pd 1 /CeO 2 catalysts prepared via high-temperature atom trapping (AT). The increased oxygen vacancies on CeO 2 surface induced by 800 °C air calcination result in decreased Pd–CeO 2 coordinations, i.e., the coordination-unsaturated Pd 2+ on CeO 2 . Light-off and light-out measurements coupled with CO-DRIFTS and X-ray absorption characterization confirm that these coordination-unsaturated Pd 2+ on CeO 2 are much more reactive than the fully coordinated counterpart, evidenced by a decrease of T 90 (temperature to achieve 90% conversion) by ~100 °C in CO oxidation at a gas hourly space velocity of 300 L g –1 h –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-performance light-driven heterogeneous CO 2 catalysis with near-unity selectivity on metal phosphides

Akin to single-site homogeneous catalysis, a long sought-after goal is to achieve reaction site precision in heterogeneous catalysis for chemical control over patterns of activity, selectivity and stability. Herein, we report on metal phosphides as a class of material capable of realizing these attributes and unlock their potential in solar-driven CO 2 hydrogenation. Selected as an archetype, Ni 12 P 5 affords a structure based upon highly dispersed nickel nanoclusters integrated into a phosphorus lattice that harvest light intensely across the entire solar spectral range. Motivated by its panchromatic absorption and unique linearly bonded nickel-carbonyl-dominated reaction route, Ni 12 P 5 is found to be a photothermal catalyst for the reverse water gas shift reaction, offering a CO production rate of 960 ± 12 mmol g cat –1 h –1 , near 100% selectivity and long-term stability. Successful extension of this idea to Co2P analogs implies that metal phosphide materials are poised as a universal platform for high-rate and highly selective photothermal CO 2 catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Non-thermal emission in gap-mode plasmon photoluminescence

Abstract Photoluminescence from spatially inhomogeneous plasmonic nanostructures exhibits fascinating wavelength-dependent nonlinear behaviors due to the intraband recombination of hot electrons excited into the conduction band of the metal. The properties of the excited carrier distribution and the role of localized plasmonic modes are subjects of debate. In this work, we use plasmonic gap-mode resonators with precise nanometer-scale confinement to show that the nonlinear photoluminescence behavior can become dominated by non-thermal contributions produced by the excited carrier population that strongly deviates from the Fermi-Dirac distribution due to the confinement-induced large-momentum free carrier absorption beyond the dipole approximation. These findings open new pathways for controllable light conversion using nonequilibrium electron states at the nanoscale.

Science & Technology - Other Topics↗

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Conducting a comprehensive molecular-level evaluation of a photoacid generator (PAG) and its subsequent impact on lithography performance can facilitate the rational design of a promising 193 nm photoresist tailored to specific requirements. In this study, we integrated spectroscopy and computational techniques to meticulously investigate the pivotal factors of three prototypical PAG anions, p-toluenesulfonate (pTS - ), 2-(trifluoromethyl)benzene-1-sulfonate (TFMBS - ), and triflate (TF - ), in the lithography process. Our findings reveal a significant redshift in the absorption spectra caused by specific PAG anions, attributed to their involvement in electronic transition processes, thereby enhancing the transparency of the standard PAG cation, triphenylsulfonium (TPS + ), particularly at ~193 nm. Furthermore, the electronic stability of PAG anions can be enhanced by solvent effects with varying degrees of strength. Here we observed the lowest vertical detachment energy of 6.6 eV of pTS - in PGMEA solution based on the polarizable continuum model, which prevents anion loss at 193 nm lithography. In addition, our findings indicate gas-phase proton affinity values of 316.4 kcal/mol for pTS - , 308.1 kcal/mol for TFMBS - , and 303.2 kcal/mol for TF - , which suggest the increasing acidity strength, yet even the weakest acid pTS - is still stronger than strong acid HBr. The photolysis of TPS + -based PAG, TPS + ·pTS - , generated an excited state leading to homolysis bond cleavage with the lowest reaction energy of 83 kcal/mol. Overall, the PAG anion pTS - displayed moderate acidity, possessed the lowest photolysis reaction energy, and demonstrated an appropriate redshift. These properties collectively render it a promising candidate for an effective acid producer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Luminescence from Poly-Si Films and its Application to Study Passivating-Contact Solar Cells

In recent years, polycrystalline silicon (poly-Si) based passivating-contact solar cells have received tremendous attention from the solar research community due to its excellent surface passivation and high carrier conductivity. However, the poly-Si films are not transparent to all wavelengths of the solar spectrum. There is often some parasitic absorption in these films. From a different standpoint, as they absorb some light, they can luminesce. This phenomenon provides us with unique opportunities to investigate optoelectronic properties of the films in a fast, contactless, and nondestructive manner. In this work, we report the luminescence phenomenon from poly-Si films used in passivating-contact solar cells. We then utilize this phenomenon to report a range of applications for solar cells including studies of carrier transport behaviors and hydrogenation inside the films.

14 SOLAR ENERGY↗

Unraveling the Intermediate Species of Co 3 O 4 Hollow Spheres for CO 2 Photoreduction by In Situ X-ray Absorption Spectroscopy

Nanostructured hollow materials have emerged as a promising class of materials for energy conversion and storage. Herein, we report a Co 3 O 4 hollow sphere nanostructure that can serve as a CO 2 reduction catalyst to form CO with high selectivity upon visible-light illumination in the presence of a [Ru(bpy) 3 ] 2+ molecular photosensitizer. Using in situ X-ray absorption spectroscopy, we not only showed that the Co center in the Co 3 O 4 hollow sphere is the active site for CO 2 reduction but also identified a key intermediate species, that is, a reduced Co center, due to electron transfer from the [Ru(bpy) 3 ] 2+ photosensitizer when the system can steadily generate CO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced Laser Damage Threshold in Optically Addressable Light Valves via Aluminum Nitride Photoconductors

Abstract Optically addressable light valves (OALVs) are specialized optical components utilized for spatial beam shaping in various laser‐based applications, including optics damage mitigation, and enhanced functionality in diode‐based additive manufacturing requiring high intensities. Current state‐of‐the‐art OALVs employ photoconductors such as Bismuth Silicon Oxide (BSO) or Bismuth Germanium Oxide (BGO), which suffer from limited laser‐induced damage thresholds (LiDT) and inadequate thermal conductivities, thus restricting their use in high peak and average power applications. Aluminum nitride (AlN), an emerging ultra‐wide band gap (UWBG) III–V semiconductor, offers promising optoelectronic properties and superior thermal conductivity (>300 Wm −1 K −1 at 298° K, compared to BSO's 3.29 Wm −1 K −1 ). In this study, the first AlN‐based OALVs are designed, fabricated, and experimentally demonstrated using commercially available single‐crystal AlN substrates. These AlN‐based OALVs have shown clear superiority over BSO and BGO‐based devices. Design considerations for OALVs incorporating UWBG photoconductors are discussed, and the photoresponsivity from defect‐mediated sub‐bandgap absorption in AlN crystals is verified as sufficient for OALVs operating under high light fluences. The optimum driving voltage for the AlN‐based OALV is determined to be ≈ 45 V pp at 100 Hz, achieving a transmittance of 91.3%, an extinction ratio (ER) of more than 100, and a 51:1 image contrast.

36 MATERIALS SCIENCE↗