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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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101 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Enhancing Organic Semiconductor Molecular Packing Using Perovskite Interfaces to Improve Singlet Fission

Singlet fission, a process by which one singlet exciton is converted into two lower energy triplet excitons, is sensitive to the degree of electronic coupling within a molecular packing structure. Variations in molecular packing can be detrimental to triplet formation and triplet–triplet separation, ultimately affecting the harvesting of triplets for electricity in organic photovoltaic devices. Here, six phase-pure molecular packing structures of 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) with varying optoelectronic properties are isolated using 2D lead halide perovskites as tunable, crystalline surfaces for crystallization. Transient absorption spectroscopy reveals that while triplet formation is fast (<100 fs) regardless of template structure, the increased ordering in perovskite-templated samples speeds up triplet–triplet separation and recombination, providing evidence that the benefits of phase-purity offset minor variations in molecular packing. Molecular dynamics modeling of the interface reveals that perovskite-templating allows for closer packing of TIPS-pentacene molecules for all perovskite templates. With an extensive number of organic molecule-perovskite pairings, this work provides a methodology to use ordered, periodic surfaces to elucidate structure–property relationships of small organic molecules in order to adjust structural or optoelectronic responses, such as molecular packing and singlet fission.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

X-ray standing-wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for ½ monolayer (ML) Pt grown on a SrTiO 3 (001) surface. The XSW induced modulations in the core level (CL), and VB photoemission from the surface and substrate atoms were monitored for three ℎ⁡kl substrate Bragg reflections. The XSW CL analysis shows the Pt to have a face-centered-cubic-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Altogether, this Letter represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

2-Aminoanthracene Crystallization in Its Compatible Polystyrene Block: RAFT Synthesis and Enhanced Charge Retention in Pentacene Transistor Gate Dielectrics

We synthesized polystyrene-block-polyanthrylaminomethylstyrene (PS-b-PAAS) via RAFT reaction and side chain modification where the PAAS block is 50%. By blending 2-aminoanthracene (2AA) with PS-b-PAAS, the co-aggregation behavior of the PAAS block and 2AA within the thin film was observed by optical microscopy (OM) and x-ray diffraction. At 5 and 10 wt% of 2AA within the thin film, OM results showed a clear morphological difference between PS matrix and PS-b-PAAS matrix. Differences in the 2AA excited state lifetime in these matrices were also established using transient absorption spectroscopy (TAS). Blends were used as gate dielectrics in pentacene transistors. We compared characteristic voltage (Vc, an indicator of threshold voltage) before and after charging of PS-b-PAAS blended with unsubstituted PS and both polymers individually blended with 2AA. For blended PS-b-PAAS and PS, as the concentration of PS-b-PAAS increases, the decreased Vc especially with negative charging of the pentacene indicated a larger concentration of charge carriers induced by the dielectric film. The charging experiments also revealed that the unique structure formed by the 2AA/PS-b-PAAS blend significantly affected the charge storage capability of the organic field-effect transistors (OFET). Furthermore, this work demonstrates the novel co-aggregation structure in the dielectrics, and furthermore its impact on charge storage capability in pentacene OFETs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultrafast light-induced shear strain probed by time-resolved x-ray diffraction: Multiferroic BiFeO 3 as a case study

Enabling the light control of complex systems on ultrashort timescales gives rise to rich physics with promising applications. Although crucial, the quantitative determination of both the longitudinal and the shear photoinduced strains still remains challenging. Here, by scrutinizing asymmetric Bragg peaks pairs (±h01) in BiFeO 3 using picosecond time-resolved x-ray diffraction experiments, we simultaneously determine the longitudinal and shear strains. Importantly, we reveal a difference in the dynamical response of the longitudinal strain with respect to the shear one due to an interplay of quasilongitudinal and quasitransverse acoustic modes, well reproduced by our model. Lastly, we show that the relative amplitude of those strains can be explained only if both thermal and nonthermal processes contribute to the acoustic phonon photogeneration process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Streaked Sub-ps-resolution X-ray Line Shapes and Implications for Solid-density Plasma Dynamics

A high-resolution x-ray spectrometer was coupled with an ultrafast x-ray streak camera to produce time-resolved line shape spectra measured from hot, solid-density plasmas. A Bragg crystal was placed near a laser-produced plasma to maximize throughput; alignment tolerances were established by raytracing. The streak camera produced single-shot time-resolved spectra, heavily sloped due to photon time-of-flight differences, with sufficient reproducibility to accumulate photon statistics. The images are time-calibrated by the slope of streaked spectra and dewarped to generate spectra emitted at different times defined at the source. The streaked spectra demonstrate the evolution of spectral shoulders and other features on ps timescales, showing the feasibility of plasma parameter measurements on the rapid timescales necessary to study high-energy-density plasmas.

High-energy-density plasmas↗
DOE OSTI2024

In-situ relative calibration of Bragg crystals with Monte Carlo line ratio analysis

X-ray line emission spectra can thoroughly characterize hot plasmas, especially when line shapes and ratios convey distinct aspects of plasma conditions. However, the high spectral resolution required for observing line shapes is often at odds with the large bandwidth required to observe many line ratios across a wide spectral range. One strategy to obtain high spectral resolution over a wide bandwidth is to use multiple crystals with calibrated reflectivity so that line intensities across different crystals can be compared. Here, we explore the use of a low-resolution, wide-bandwidth mica survey spectrometer to infer relative reflectivity of two high-resolution, narrow-bandwidth quartz crystals. Finally, a Monte Carlo error analysis determines comparable x-ray line ratios measured from both spectrometers, resulting in an in situ calibration factor and associated uncertainty for the relative reflectivity of the high-resolution crystals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Inelastic neutron scattering study of the anisotropic S = 1 spin chain [ Ni ( HF 2 ) ( 3 – Clpyridine ) 4 ] BF 4

[Ni(HF 2 )(3–Clpyridine) 4 ]BF 4 (NBCT) is a one-dimensional, S = 1 spin chain material that shows no magnetic neutron Bragg peaks down to temperatures of 0.1 K. Previous work identified NBCT as being in the Haldane phase and near a quantum phase transition as a function of D/J to the large-D quantum paramagnet phase (QPM), where D is the axial single-ion anisotropy and J is the intrachain superexchange. Herein, inelastic neutron scattering results are presented on partially deuterated, 11B-enriched NBCT polycrystalline samples in zero magnetic field and down to temperatures of 0.3 K. Comparison to density matrix renormalization group calculations yields D/J = 1.51 and a significant rhombic single-ion anisotropy E (E/D ≈ 0.03, E/J ≈ 0.05). Here, these D, J, and E values place NBCT in the large-D QPM phase but precipitously near a quantum phase transition to a long-range ordered phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Low-temperature state in strontium titanate microcrystals using in situ multireflection Bragg coherent x-ray diffraction imaging

Strontium titanate is a classic quantum paraelectric oxide material that has been widely studied in bulk and thin films. It exhibits a well-known cubic-to-tetragonal antiferrodistortive phase transition at 105 K, characterized by the rotation of oxygen octahedra. A possible second phase transition at lower temperature is suppressed by quantum fluctuations, preventing the onset of ferroelectric order. However, recent studies have shown that ferroelectric order can be established at low temperatures by inducing strain and other means. Here, we used in situ multireflection Bragg coherent x-ray diffraction imaging to measure the strain and rotation tensors for two strontium titanate microcrystals at low temperature. We observe strains induced by dislocations and inclusion-like impurities in the microcrystals. Based on radial magnitude plots, these strains increase in magnitude and spread as the temperature decreases. Pearson's correlation heat maps show a structural transition at 50 K, which could possibly be the formation of a low-temperature ferroelectric phase in the presence of strain. We do not observe any change in local strains associated with the tetragonal phase transition at 105 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Absolute calibration of the Lyman-α measurement apparatus at DIII-D

The LLAMA (Lyman-Alpha Measurement Apparatus) diagnostic was recently installed on the DIII-D tokamak [Rosenthal et al., Rev. Sci. Instrum. (submitted) (2020)]. LLAMA is a pinhole camera system with a narrow band Bragg mirror, a bandpass interference filter, and an absolute extreme ultraviolet photodiode detector array, which measures the Ly-α brightness in the toroidal direction on the inboard, high field side (HFS) and outboard, low field side (LFS). This contribution presents a setup and a procedure for an absolute calibration near the Ly-α line at 121.6 nm. The LLAMA in-vacuum components are designed as a compact, transferable setup that can be mounted in an ex situ vacuum enclosure that is equipped with an absolutely calibrated Ly-α source. The spectral purity and stability of the Ly-α source are characterized using a vacuum ultraviolet spectrometer, while the Ly-α source brightness is measured by a NIST-calibrated photodiode. The non-uniform nature of the Ly-α source emission was overcome by performing a calibration procedure that scans the Ly-α source position and employs a numerical optimization to determine the emission pattern. Nominal and measured calibration factors are determined and compared, showing agreement within their uncertainties. A first conversion of the measured signal obtained from DIII-D indicates that the Ly-α brightness on the HFS and LFS is on the order of 1020 Ph sr-1 m-2 s-1. The established calibration setup and procedure will be regularly used to re-calibrate the LLAMA during DIII-D vents to monitor possible degradation of optical components and detectors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗