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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

Two new hybrid lead halides (H{sub 2}BDA)[PbI{sub 4}] (1) (H{sub 2}BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI{sub 3}] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. - Graphical abstract: Two new hybrid lead halides built on one-dimensional edge-sharing double chains and two-dimensional corner-sharing perovskite layers are synthesized and their structural and electronic properties are analyzed. - Highlights: • Two new hybrid lead iodides are designed, synthesized, and characterized. • They are closely related to, but different from, perovskite structures. • The electronic properties of both compounds are analyzed by DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Glass Refraction Distortion Object Detection via Abstract Features

Glass reflection and refraction lead to missing and distorted object feature data, affecting the accuracy of object detection. In order to solve the above problems, this paper proposed a glass refraction distortion object detection via abstract features. The number of parameters of the algorithm is reduced by introducing skip connections and expansion modules with different expansion rates. The abstract feature information of the object is extracted by binary cross-entropy loss. Meanwhile, the abstract feature distance between the object domain and source domain is reduced by a loss function, which improves the accuracy of object detection under glass interference. To verify the effectiveness of the algorithm in this paper, the GRI dataset is produced and made public on GitHub. The algorithm of this paper is compared with the current state-of-the-art Deep Face, VGG Face, TBE-CNN, DA-GAN, PEN-3D, LMZMPM, and the average detection accuracy of our algorithm is 92.57% at the highest, and the number of parameters is only 5.13 M.

Cai, Lei↗
DOE OSTI2019

Deciphering the degradation mechanism of the lead-free all inorganic perovskite Cs2SnI6

Abstract Organic-inorganic perovskite materials are revolutionizing photovoltaics with high power conversion efficiencies, but experience significant environmental degradation and instability. In this work, the phase stability and decomposition mechanisms of lead-free all inorganic Cs 2 SnI 6 perovskite upon water and moisture exposure were systematically investigated via in situ synchrotron X-ray diffraction, environmental SEM, and micro-Raman spectroscopy. A critical relative humidity (80%) is identified below which Cs 2 SnI 6 perovskite is stable without decomposition. Under higher humidity or aqueous environment, Cs 2 SnI 6 perovskite decomposes into SnI 4 and CsI through etch pits formation and stepwave propagation, leading to rapid crystal dissolution. A partial reversibility of the Cs 2 SnI 6 perovskite upon dissolution and re-precipitation with subsequent dehydration was identified, suggesting a self-healing capability of Cs 2 SnI 6 and thus enhanced air stability. Mechanistic understanding of the Cs 2 SnI 6 degradation behavior can be a vital step towards developing new perovskites with enhanced environmental stability and materials performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rashba splitting in organic–inorganic lead–halide perovskites revealed through two-photon absorption spectroscopy

Abstract The Rashba splitting in hybrid organic–inorganic lead–halide perovskites (HOIP) is particularly promising and yet controversial, due to questions surrounding the presence or absence of inversion symmetry. Here we utilize two-photon absorption spectroscopy to study inversion symmetry breaking in different phases of these materials. This is an all-optical technique to observe and quantify the Rashba effect as it probes the bulk of the materials. In particular, we measure two-photon excitation spectra of the photoluminescence in 2D, 3D, and anionic mixed HOIP crystals, and show that an additional band above, but close to the optical gap is the signature of new two-photon transition channels that originate from the Rashba splitting. The inversion symmetry breaking is believed to arise from ionic impurities that induce local electric fields. The observation of the Rashba splitting in the bulk of HOIP has significant implications for the understanding of their spintronic and optoelectronic device properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

2D {sup 31}P solid state NMR spectroscopy, electronic structure and thermochemistry of PbP{sub 7}

Phase pure polycrystalline PbP{sub 7} was prepared from the elements via a lead flux. Crystalline pieces with edge-lengths up to 1 mm were obtained. The assignment of the previously published {sup 31}P solid state NMR spectrum to the seven distinct crystallographic sites was accomplished by radio-frequency driven dipolar recoupling (RFDR) experiments. As commonly found in other solid polyphosphides there is no obvious correlation between the {sup 31}P chemical shift and structural parameters. PbP{sub 7} decomposes incongruently under release of phosphorus forming liquid lead as remainder. The thermal decomposition starts at T>550 K with a vapor pressure almost similar to that of red phosphorus. Electronic structure calculations reveal PbP{sub 7} as a semiconductor according to the Zintl description and clearly shows the stereo-active Pb-6s{sup 2} lone pairs in the electron localization function ELF. - Graphical abstract: Coordination of the lead atoms in PbP{sub 7}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Understanding crystallization pathways leading to manganese oxide polymorph formation

Abstract Hydrothermal synthesis is challenging in metal oxide systems with diverse polymorphism, as reaction products are often sensitive to subtle variations in synthesis parameters. This sensitivity is rooted in the non-equilibrium nature of low-temperature crystallization, where competition between different metastable phases can lead to complex multistage crystallization pathways. Here, we propose an ab initio framework to predict how particle size and solution composition influence polymorph stability during nucleation and growth. We validate this framework using in situ X-ray scattering, by monitoring how the hydrothermal synthesis of MnO 2 proceeds through different crystallization pathways under varying solution potassium ion concentrations ([K + ] = 0, 0.2, and 0.33 M). We find that our computed size-dependent phase diagrams qualitatively capture which metastable polymorphs appear, the order of their appearance, and their relative lifetimes. Our combined computational and experimental approach offers a rational and systematic paradigm for the aqueous synthesis of target metal oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Oxidation Resistance in 1200°C Steam of a FeCrAl Alloy Fabricated by Three Metallurgical Processes

Abstract FeCrAl alloys are a leading candidate material for accident tolerant fuel cladding due to their good performance in both normal light-water reactor operating conditions as well as their resilience to high-temperature accident scenarios. For commercial-scale production, new fabrication techniques need to be investigated. In this study, the effects of fabrication methods on the high-temperature steam oxidation performance of C26M (Fe12Cr6Al2Mo in wt.%) were investigated. Three variants of C26M were manufactured: wrought (cast and forged) (WC26M), powder metallurgy hot isostatic pressing (PMC26M), and laser powder bed fusion additive manufacturing (AMC26M). All three variants were exposed to steam at 1200°C for 2 h. Results showed no significant variation in mass change between the variants after steam exposure. All three variants effectively formed stable protective alumina films with ~0.6–1.3 µ m thickness. This study suggests FeCrAl alloys have excellent resilience to high-temperature steam in nuclear reactor accident scenarios regardless of the fabrication method.

Materials Science↗
DOE OSTI2019

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

Abstract Despite the exciting progress on power conversion efficiencies, the commercialization of the emerging lead (Pb) halide perovskite solar cell technology still faces significant challenges, one of which is the inclusion of toxic Pb. Searching for Pb‐free perovskite solar cell absorbers is currently an attractive research direction. The approaches used for and the consequences of Pb replacement are reviewed herein. Reviews on the theoretical understanding of the electronic, optical, and defect properties of Pb and Pb‐free halide perovskites and perovskite derivatives are provided, as well as the experimental results available in the literature. The theoretical understanding explains well why Pb halide perovskites exhibit superior photovoltaic properties, but Pb‐free perovskites and perovskite derivatives do not.

Xiao, Zewen↗