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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing the Phonon Bottleneck Limit in Negatively Charged CdS Quantum Dots

The capture of photoexcited hot electrons in semiconductors before they lose their excess energy to cooling is a long-standing goal in photon energy conversion. Semiconductor nanocrystals have large electron energy spacings that are expected to slow down electron relaxation by phonon emission, but hot electrons in photoexcited nanocrystals, nevertheless, cool rapidly by energy transfer to holes. This makes the intrinsic phonon-bottleneck-limited hot electron lifetime in nanocrystals elusive. For this work, we used a combination of theory and experiments to probe the hot-electron dynamics of negatively charged cadmium sulfide (CdS) colloidal quantum dots (QDs) in the absence of holes. Experiments found that these hot electrons cooled on a 100 ps time scale. Theoretical simulations predicted that pure phonon-bottleneck-limited hot electron cooling occurs on a similar time scale. This similarity suggests that the experimental measurements reflect the upper limit on the hot-electron lifetimes in these CdS QDs and the lower limit on the rates of processes that can harvest those hot electrons.

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

Engineering shallow and deep level defects in $\kappa$-Ga 2 O 3 thin films: comparing metal-organic vapour phase epitaxy to molecular beam epitaxy and the effect of annealing treatments

Orthorhombic gallium oxide (κ-Ga 2 O 3 ) is an ultra-wide bandgap semiconductor with great potential in new generation electronics. Its application is hindered at present by the limited physical understanding of the relationship between synthesis and functional properties. This work discusses the effects of growth method (metal-organic vapour phase epitaxy and molecular beam epitaxy) as well as annealing treatments in different atmospheres (O 2 , H 2 ) on point defects in κ-Ga 2 O 3 layers epitaxially grown on c-plane sapphire. Comprehensive experimental characterization by X-ray diffraction, photo current-as well as photoluminescence excitation spectroscopy, and X-ray photo electron spectroscopy is combined with first principles calculations of the point defects’ formation and complex-dissociation energies. We demonstrate that for κ-Ga 2 O 3 the concentration of shallow and deep level defects can be sensitively controlled through annealing treatments at temperatures (T = 500 °C) well below the thermal stability threshold of this polymorph. In particular, our results suggest that hydrogen-related defects (e.g., H-interstitials, Ga-vacancies—H complexes) play a key role in this process. While we provide direct exemplary implications of our results for the performances of κ-Ga 2 O 3 based photodetectors, these findings are predicted to impact further application fields of κ-Ga 2 O 3 , such as high electron mobility transistors or memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)

We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zhao, and Williams (BZW) computational method, as enhanced by Ekuma and Franklin (BZW-EF). Our findings include the electronic energy bands, the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated band structure clearly shows that zb-BeS has an indirect energy band gap of 5.436 eV, from Γ to a point between Γ and X, for an experimental lattice constant of 4.863 Å. This is in excellent agreement with the experiment, unlike the findings of more than 15 previous density functional theory (DFT) calculations that did not perform the generalized minimization of the energy functional, required by the second DFT theorem, which is inherent to the implementation of our BZW-EF method.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Simplifying the Chemical Design of Nonfused-Ring Electron Acceptors─Lessons Learned from Thienothiophene and Benzodithiophene Cores

Nonfused-ring electron acceptors (NFREA)s have been proposed as alternatives to fused-ring acceptors in organic photovoltaics (OPV)s. The simpler molecular design of NFREAs results in a reduced synthetic complexity, potentially lowering manufacturing costs, and easier access to desired optoelectronic properties by structural modifications. However, they have not seen the same rise in popularity as fused nonfullerene acceptors (NFA)s due to their lower performances in devices. In this work, we explore structure–property relationships of three NFREA molecules based on thieno[3,2-b]thiophene (TT) and benzo[1,2-b:4,5-b′]dithiophene (BDT) cores and malononitrile functionalized-isatin end group acceptors. We describe their synthetic routes, computational analysis, and photophysical and electronic properties. Here, we investigated the effect of changing the core from TT to BDT on electronic properties of the molecules─a result of raising/lowering of the frontier molecular orbital (FMO) levels. We also explored the effect of branched vs nonbranched alkyl groups on the morphological and blend-capabilities in bulk heterojunction (BHJ) OPV devices. These effects were then reflected in the overall device performances, primarily due to favorable FMO energy alignment between the NFREA and polymer. To investigate the behavior of the excited states of the NFREAs within the active layer of the devices, we performed time-resolved microwave conductivity and transient absorption experiments, which confirmed that the TT molecules exhibited very low conductance while the BDT molecule showed moderate photoconductance. Our combined theoretical, synthetic, device, and charge carrier dynamics studies of these materials reveal the central role that structure–property relationships play in future molecular designs of NFREAs that can perform as well as their fused counterparts.

14 SOLAR ENERGY↗
DOE OSTI2020

Visualizing Anisotropic Oxygen Diffusion in Ceria under Activated Conditions

Oxygen reactivity plays a key role in the performance of ceria-based catalysts. Aberration-corrected transmission electron microscopy and molecular dynamics simulations were used to study the oxygen atom diffusion in ceria under activated conditions. Reactive oxygen atom and its real-time diffusion were visualized. Additionally, the interplay between cerium and oxygen atoms originating from a Coulomb interaction was revealed by the out-of-plane buckling of cerium atoms associated with oxygen transport. Anisotropic oxygen atom diffusion that depends on crystal orientations was discovered, demonstrating a preferential [001] crystallographic diffusion pathway. These findings reveal prospects for applications of anisotropic orientation-relevant fluorite-structured oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

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

Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

Metal centers in transition metal–ligand complexes occur in a variety of oxidation states causing their redox activity and therefore making them relevant for applications in physics and chemistry. The electronic state of these complexes can be studied by X-ray absorption spectroscopy, which is, however, due to the complex spectral signature not always straightforward. Here, we study the electronic structure of gas-phase cationic manganese acetylacetonate complexes Mn(acac) 1–3 + using X-ray absorption spectroscopy at the metal center and ligand constituents. The spectra are well reproduced by multiconfigurational wave function theory, time-dependent density functional theory as well as parameterized crystal field and charge transfer multiplet simulations. This enables us to get detailed insights into the electronic structure of ground-state Mn(acac) 1–3 + and extract empirical parameters such as crystal field strength and exchange coupling from X-ray excitation at both the metal and ligand sites. By comparison to X-ray absorption spectra of neutral, solvated Mn(acac) 2,3 complexes, we also show that the effect of coordination on the L 3 excitation energy, routinely used to identify oxidation states, can contribute about 40–50% to the observed shift, which for the current study is 1.9 eV per oxidation state.

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

High salt-induced PSI-supercomplex is associated with high CEF and attenuation of state transitions

Abstract While PSI-driven cyclic electron flow (CEF) and assembly of thylakoid supercomplexes have been described in model organisms like Chlamydomonas reinhardtii , open questions remain regarding their contributions to survival under long-term stress. The Antarctic halophyte, C. priscuii UWO241 (UWO241), possesses constitutive high CEF rates and a stable PSI-supercomplex as a consequence of adaptation to permanent low temperatures and high salinity. To understand whether CEF represents a broader acclimation strategy to short- and long-term stress, we compared high salt acclimation between the halotolerant UWO241, the salt-sensitive model, C. reinhardtii , and a moderately halotolerant Antarctic green alga, C. sp. ICE-MDV (ICE-MDV). CEF was activated under high salt and associated with increased non-photochemical quenching in all three Chlamydomonas species. Furthermore, high salt-acclimated cells of either strain formed a PSI-supercomplex, while state transition capacity was attenuated. How the CEF-associated PSI-supercomplex interferes with state transition response is not yet known. We present a model for interaction between PSI-supercomplex formation, state transitions, and the important role of CEF for survival during long-term exposure to high salt.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Unique W-Shape Y6 isomer as effective solid additive for High-Performance PM6:Y6 polymer solar cells

The current top-performing polymer solar cell (PSC) systems are mostly based on PM6:Y6 host blend. To date, numerous materials have been explored as the third component for these systems to form ternary blends or as additives. Vitrification agents are a group of additives proved to be useful in affecting the morphology of organic semiconductors. Here to design a suitable vitrification agent for non-fullerene electron acceptor Y6, an isomer strategy was explored where the thienothiophene wings of the Y6 molecule were inversed to form a W-shaped Y6 isomer of i-Y6. It was found that i-Y6 crystallized poorly with a different packing style than Y6 and could blend well in amorphous phase of Y6. These properties enabled i-Y6 to finely tune the morphology of PM6:Y6 blend at low additive dosages. The power conversion efficiency (PCE) of PM6:Y6 based PSC was raised from 16.827% to 17.433% at a dosage of Y6:i-Y6 ratio of 24:1. This work demonstrated isomerization as a viable strategy for developing solid additives for high performance PSC blends and vitrification agents as effective additives for tuning morphology and improving performances of PSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast and Controllable Phase Evolution by Flash Joule Heating

Flash Joule heating (FJH), an advanced material synthesis technique, has been used for the production of high-quality carbon materials. Direct current discharge through the precursors by large capacitors has successfully converted carbon-based starting materials into bulk quantities of turbostratic graphene by the FJH process. However, the formation of other carbon allotropes, such as nanodiamonds and concentric carbon materials, as well as the covalent functionalization of different carbon allotropes by the FJH process, remains challenging. Here, we report the solvent-free FJH synthesis of three different fluorinated carbon allotropes: fluorinated nanodiamonds, fluorinated turbostratic graphene and fluorinated concentric carbon. This is done by millisecond flashing of organic fluorine compounds and fluoride precursors. Spectroscopic analysis confirms the modification of the electronic states and the existence of various short-range and long-range orders in the different fluorinated carbon allotropes. As a result, the flash time-dependent relationship is further demonstrated to control the phase evolution and product compositions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Mg and Al-induced phase transformation and stabilization of Ga 2 O 3 -based $\gamma$-phase spinels

Ga 2 O 3 films were deposited on (100) MgAl 2 O 4 spinel substrates at 550, 650, 750, and 850 °C using metal-organic chemical vapor deposition and investigated using x-ray diffraction and transmission electron microscopy. A phase-pure γ-Ga 2 O 3 -based material having an inverse spinel structure was formed at 850 °C; a mixture of the γ-phase and β-Ga 2 O 3 was detected in films grown at 750 °C. Only β-Ga 2 O 3 was determined in the films deposited at 650 and 550 °C. A β- to γ-phase transition occurred from the substrate/film interface during growth at 750 °C. The growth and stabilization of the γ-phase at the outset of film growth at 850 °C was affected by the substantial Mg and Al chemical interdiffusion from the MgAl 2 O 4 substrate observed in the energy-dispersive x-ray spectrum. Further, atomic-scale investigations via scanning transmission electron microscopy of the films grown at 750 and 850 °C revealed a strong tetrahedral site preference for Ga and an octahedral site preference for Mg and Al. It is postulated that the occupation of these atoms in these particular sites drives the β-Ga 2 O 3 to γ-phase transition and markedly enhances the thermal stability of the latter phase at elevated temperatures.

42 ENGINEERING↗
DOE OSTI2023

A comparative genome analysis of the Bacillota ( Firmicutes ) class Dehalobacteriia

Dehalobacterium formicoaceticum is recognized for its ability to anaerobically ferment dichloromethane (DCM), and a catabolic model has recently been proposed. D. formicoaceticum is currently the only axenic representative of its class, the Dehalobacteriia, according to the Genome Taxonomy Database. However, substantial additional diversity has been revealed in this lineage through culture-independent exploration of anoxic habitats. Here we performed a comparative analysis of 10 members of the Dehalobacteriia, representing three orders, and infer that anaerobic DCM degradation appears to be a recently acquired trait only present in some members of the order Dehalobacteriales. Inferred traits common to the class include the use of amino acids as carbon and energy sources for growth, energy generation via a remarkable range of putative electron-bifurcating protein complexes and the presence of S-layers. The ability of D. formicoaceticum to grow on serine without DCM was experimentally confirmed and a high abundance of the electron-bifurcating protein complexes and S-layer proteins was noted when this organism was grown on DCM. We suggest that members of the Dehalobacteriia are low-abundance fermentative scavengers in anoxic habitats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Investigating the quaternary structure of a homomultimeric catechol 1,2-dioxygenase: An integrative structural biology study

The structural analysis of catechol 1,2 dioxygenase from Stutzerimonas frequens GOM2, SfC12DO, was conducted using various structural techniques. SEC-SAXS experiments revealed that SfC12DO, after lyophilization and reconstitution processes, can form multiple enzymatically active oligomers, including dimers, tetramers, and octamers. These findings differ from previous studies, which reported active dimers in homologous counterparts with available crystallographic structures, or trimers observed exclusively in solution for SfC12DO and its homologous isoA C12DO from Acinetobacter radioresistens under low ionic strength conditions. In some cases, tetramers were also reported, such as for the Rodococcus erythropolis C12DO. The combined results of Small-Angle X-ray Scattering, Dynamic Light Scattering, and Transmission Electron Microscopy experiments provided additional insights into these active oligomers’ shape and molecular organization in an aqueous solution. These results highlight the oligomeric structural plasticity of SfC12DO, proving that it can exist in different oligomeric forms depending on the physicochemical characteristics of the solutions in which the experiments were performed. Remarkably, regardless of its oligomeric state, SfC12DO maintains its enzymatic activity even after prior lyophilization. All these characteristics make SfC12DO a putative candidate for bioremediation applications in polluted soils or waters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Energetic considerations for engineering novel biochemistries in photosynthetic organisms

Humans have been harnessing biology to make valuable compounds for generations. From beer and biofuels to pharmaceuticals, biology provides an efficient alternative to industrial processes. With the continuing advancement of molecular tools to genetically modify organisms, biotechnology is poised to solve urgent global problems related to environment, increasing population, and public health. However, the light dependent reactions of photosynthesis are constrained to produce a fixed stoichiometry of ATP and reducing equivalents that may not match the newly introduced synthetic metabolism, leading to inefficiency or damage. While photosynthetic organisms have evolved several ways to modify the ATP/NADPH output from their thylakoid electron transport chain, it is unknown if the native energy balancing mechanisms grant enough flexibility to match the demands of the synthetic metabolism. In this review we discuss the role of photosynthesis in the biotech industry, and the energetic considerations of using photosynthesis to power synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

Thermal alteration of young kerogen in relation to petroleum genesis

Kerogen, humic acid, and lipid material were separated from a young marine sediment and heated in sealed tubes in a nitrogen atmosphere at 150 and 410 C. Gaseous and liquid products generated during heating, and also the residual organic material, were characterized by gas-liquid chromatography, elemental analysis, infrared and electron spin resonance spectroscopy, and X-ray diffraction.

Ishiwatari, R.↗
NASA NTRS1999

An overview of vertebrate mineralization with emphasis on collagen-mineral interaction

The nucleation, growth, and development of mineral crystals through their interaction principally with collagen in normal bone and calcifying tendon have been elaborated by applying a number of different techniques for analysis of the inorganic and organic constituents of these tissues. The methods have included conventional and high voltage electron microscopy, electron diffraction, microscopic tomography and 3D image reconstruction, and atomic force microscopy. This summary presents results of these studies that have now characterized the size, shape, and aspects of the chemical nature of the crystals as well as their orientation, alignment, location, and distribution with respect to collagen. These data have provided the means for understanding more completely the formation and strength of the collagen-mineral composite present in most vertebrate calcifying tissues and, from that information, a basis for the adaptation of such tissues under mechanical constraints. In the context of the latter point, other data are given showing effects on collagen in bone cell cultures subjected to the unloading parameters of spaceflight. Implications of these results may be particularly relevant to explaining loss of bone by humans and other vertebrate animals during missions in space, during situations of extended fracture healing, long-term bedrest, physical immobilization, and related conditions. In a broader sense, the data speak to the response of bone and mineralized vertebrate tissues to changes in gravitational loading and applied mechanical forces in general.

Non-NASA Center↗