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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Controlled Synthesis of SnO 2 Nanocrystals with Tunable Band Gaps

Tin(IV) oxide nanocrystals (SnO 2 NCs) have significant potential in various applications, with their performance closely related to their band gap. The band gap is influenced by the size and shape of the NCs, which can be precisely controlled by adjusting reaction conditions. In this study, we present deliberately designed synthesis protocols to produce high-quality SnO 2 NCs with tunable band gaps using different methods. Key factors affecting the synthesis include control of the oxidizing agent, reaction temperature, solvent selection, and reaction time optimization. The resulting NCs were characterized by using TEM, XRD, XPS, and optical spectroscopy. Notably, SnO 2 NCs synthesized by controlling the oxidizing agent (air injection) in a hot organic solution were smaller in size and exhibited abundant oxygen vacancies. In contrast, extending the reaction time or using ethanol as a solvent in hydrothermal systems facilitated larger spherical or rod-like SnO 2 NCs with fewer oxygen vacancies. Further analysis of the band gap and valence band maximum energy revealed that the abundant vacancies in SnO 2 NCs synthesized with the air-controlled hot organic solution method resulted in a narrower band gap and an upshifted valence band. These synthetic strategies illustrate the potential for deliberately designing SnO 2 NCs with optimized electronic structures for various applications.

band gap↗
NASA NTRS1998

Fluorescence of Pentavalent Chromium in SiO2 Sol-Gel Glasses

Chromium ions are very attractive to optical spectroscopy and laser physics. It is well known that the first laser in the history is a ruby laser activated with Cr(3+). It was found in early nineties that Cr(4+) was also an interesting lasing ion in the near infrared, and various Cr(4+) lasers have been developed. Very recently, it was reported that Cr(2+) doped in CdSe crystals showed lasing action in the infrared. The above achievement have stimulated an interest in searching for Cr(5+) and investigating its optical properties. Cr(5+) is isoelectronic with Ti(3+) and V(4+), having electron configuration 3d1. Ti(3+) is the active center of commercial cw and femtosecond sapphire lasers, tunable in the range 680-1100 nm. V(4+) doped in YAlO3 and Al2O3 showed broad band emission near 635 nm. Although EPR results of Cr(5+) were reported, the optical properties were less studied. Herren et al. reported an observation of luminescence from Cr doped in SiO2 sol-gel glass. The luminescence spectrum was assigned to pentavalent ions in their first paper, and later it was identified to be the emission from the charge transfer transition of Cr(6+). The first observation of photoluminescence from octahedrally coordinated Cr(5+) in BaCaMg aluminate glasses was reported very recently. In this work, we report luminescence results of Cr doped SiO2 sol-gel glasses. The fluorescence spectra are very different from Herrens' results, and we believe it originates from pentavalent Cr.

Jia, Weiyi↗
DOE OSTI2026

Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites

In recent years, hybrid organic−inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas the organic structural units can add extra advantages in terms of stability, rigidity, and processability. Here, we report the design, synthesis, and characterization of two new hybrid materials in which the outstanding photophysical properties originate from the organic structural part. The new compounds, (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , have 2D layered Ruddlesden−Poppertype perovskite structures. These hybrids are blue-white light emitters just like their corresponding pure organic salts, but with much improved emission efficiencies. Optical spectroscopy and density functional theory (DFT) studies confirm that photoemission comes from the trans-stilbene organic cations. The photoluminescence quantum yield (PLQY) values of these new materials are among the highest known, 50.83% and 26.60% for (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , respectively. This is up to a 5-fold increase as compared to the light emission efficiency of the precursor salt C 15 H 16 NCl (PLQY of 10.33%). Alongside their outstanding optical properties, their environmental and thermal stability allow their consideration for potential practical applications such as radiation detection. This work shows that hybrid metal halides can be compositionally and structurally engineered to have highly efficient photoemission originating from the organic components for fast scintillation applications.

Halogens↗
NASA NTRS1988

The twin-nucleus merging galaxy Markarian 266 (NGC 5256)

Optical imaging in continuum and line wavelengths, spatially resolved optical spectroscopy, and 21 cm radio imaging of Markarian 266 are presented. The galaxy has faint extended plumes of luminosity, which indicate that it is a recent merger. There are extended regions of blue luminosity suggestive of recent star formation, and remarkable structure in forbidden O III line emission. Spectroscopic data show the velocities and densities in the ionized gas. Radio observations taken with the VLA show that both nuclei are resolved radio sources, and that there is a third radio source between them which has no optical counterpart; 21-cm absorption is seen against the brighter optical nucleus, indicating possible infall. These results are discussed in terms of galaxy mergers, nuclear activation, and ionized gas. Mkn 266 has many similarities to Arp 220 and appears to be a somewhat lower-luminosity version of the IRAS ultraluminous galaxies.

Hutchings, J. B.↗
NASA NTRS1985

The IRAS galaxy 0421 + 040P06 - An active spiral (?) galaxy with extended radio lobes

The infrared bright galaxy 0421 + 040P06 detected by IRAS at 25 and 60 microns was studied at optical, infrared, and radio wavelength. It is a luminous galaxy with apparent spiral structure emitting 4 x 10 to the 37th power from far-infrared to optical wavelengths. Optical spectroscopy reveals a Seyfert 2 emission line spectrum, making 0421 + 040P06 the first active galaxy selected from an unbiased infrared survey of galaxies. The fact that this galaxy shows a flatter energy distribution with more 25 micron emission than other galaxies in the infrared sample may be related to the presence of an intense active nucleus. The radio observations reveal the presence of a non-thermal source that, at 6 cm, shows a prominent double lobed structure 20 to 30 kpc in size extending beyond the optical confines of the galaxy. The radio source is three to ten times larger than structures previously seen in spiral galaxies.

Beichman, C.↗
NASA NTRS1984

The IRAS galaxy 0421+040P06: An active spiral (?) galaxy with extended radio lobes

The infrared bright galaxy 0421+040P06 detected by IRAS at 25 and 60 microns was studied at optical, infrared, and radio wavelength. It is a luminous galaxy with apparent spiral structure emitting 4 x 10 to the 37th power from far-infrared to optical wavelengths. Optical spectroscopy reveals a Seyfert 2 emission line spectrum, making 0421+040P06 the first active galaxy selected from an unbiased infrared survey of galaxies. The fact that this galaxy shows a flatter energy distribution with more 25 micron emission than other galaxies in the infrared sample may be related to the presence of an intense active nucleus. The radio observations reveal the presence of a non-thermal source that, at 6 cm, shows a prominent double lobed structure 20 to 30 kpc in size extending beyond the optical confines of the galaxy. The radio source is three to ten times larger than structures previously seen in spiral galaxies.

Beichman, C. A.↗
NASA NTRS2008

The Radio Luminosity Function and Galaxy Evolution in the Coma Cluster

We investigate the radio luminosity function and radio source population for two fields within the Coma cluster of galaxies, with the fields centered on the cluster core and southwest infall region and each covering about half a square degree. Using VLA data with a typical rms sensitivity of 28 (mu)Jy per 4.4" beam, we identify 249 radio sources with optical counterparts brighter than r = 22 (equivalent to M(sub r) = -13 for cluster member galaxies). Comprehensive optical spectroscopy identifies 38 of these as members of the Coma cluster, evenly split between sources powered by an active nucleus and sources powered by active star formation. The radio-detected star-forming galaxies are restricted to radio luminosities between about 10(exp 21) and 10(exp 22) W/Hz, an interesting result given that star formation dominates field radio luminosity functions below about 10(exp 23) W/Hz. The majority of the radio-detected star-forming galaxies have characteristics of starbursts, including high specific star formation rates and optical spectra with strong emission lines. In conjunction with prior studies on post-starburst galaxies within the Coma cluster, this is consistent with a picture in which late-type galaxies entering Coma undergo a starburst prior to a rapid cessation of star formation. Optically bright elliptical galaxies (Mr less than or equals -20.5) make the largest contribution to the radio luminosity function at both the high (> approx. 3x10(exp 22) W/Hz) and low (< approx. 10(exp 21) W/Hz) ends. Through a stacking analysis of these optically-bright ellipticals we find that they continue to harbor radio sources down to luminosities as faint as 3x10(exp 19) W/Hz. However, contrary to published results for the Virgo cluster we find no evidence for the existence of a population of optically faint (M(sub r) approx. equals -14) dwarf ellipticals hosting strong radio AGN.

Miller, Neal A.↗
DOE OSTI2025

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S 2 (ππ*) state rapidly undergoes IC to the S 1 (nπ*) state below the instrument response time, followed by ISC to the T 1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S 2 to S 1 IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

Garratt, Douglas [SLAC National Accelerator Labora↗
DOE OSTI2024

Elucidating Photoinduced Processes of Photosystem I Via Multidimensional Electronic and Vibrational Spectroscopies

This project was motivated by an overarching goal to elucidate the mechanism of energy and electron transfer that governs the efficient charge separation in photosystem I (PSI) complexes. PSI is a natural light harvesting complex that drives oxygenic photosynthesis in plants, algae, and cyanobacteria. It uses ~300 tightly packed chlorophylls (Chls) to absorb photons, transfer the excitation energy to the reaction center (RC), and generate a charge separated state with near unity quantum efficiency (QE). A better understanding of the mechanism of energy transfer and charge separation in PSI is required for understanding the high QE of natural light harvesting complexes, and it could lead to the further development of artificial photosynthetic systems for solar energy conversion and modification of light harvesting complexes to improve crop yields. We applied two-dimensional optical spectroscopies to different cyanobacterial photosystem I complexes, including PSI complexes that contain Chl f molecules, to map energy transfer pathways and gain insight into the efficient light harvesting of PSI. We used two-dimensional electronic spectroscopies (2DES) to map energy transfer in Chl a and Chl f containing PSI complexes. To investigate the Chl f PSI complexes, we modified our spectrometer to probe the lower energy states associated with Chl f molecules. We interpreted the 2DES spectra through global analysis procedures to generate maps of energy transfer. We also constructed a two-dimensional electronic vibrational (2DEV) spectrometer that will be used to investigate charge transfer transitions and dynamics within PSI complexes. Measurements were performed on model systems to establish general data analysis procedures for interpreting 2D spectra and gain insight into protein cofactor interactions.

14 SOLAR ENERGY↗
NASA NTRS2001

Cross-Correlation Analysis of UV Profile Variations and Nonradial Pulsations in Be Stars

This study is an investigation of the role of photospheric nonradial pulsations in the mass loss processes of Be stars. Some 18 Be stars were the focus of intensive, multi-wavelength campaigns between 1985 and 1996 with the NASA/ESA International Ultraviolet Explorer Satellite (IUE) . The campaigns were designed to monitor variations in the UV flux and stellar wind lines with near simultaneous, high signal-to-noise, optical spectroscopy of photospheric lines. The high quality, ground-based spectra were required to record the subtle, blue-to-red moving bump patterns in spectral line profiles that result from nonradial pulsations. We found that the same fine variations in the UV photospheric lines can be extracted from noisy IUE spectra by cross-correlating each target spectrum with a narrow-lined standard spectrum. Time series analyses of the cross-correlation functions then reveal the periodic signals, amplitudes, phases, and modal identifications of the pulsations. Our goals are to compare such results from UV and optical time series in order to model the stellar photospheric temperature and velocity fluctuations, and to search for correlated UV wind line variations to determine whether there is a connection between pulsation and mass loss.

Gies, Douglas R.↗
DOE OSTI2024

Semi-Dirac Fermions in a Topological Metal

Topological semimetals with massless Dirac and Weyl fermions represent the forefront of quantum materials research. In two dimensions, a peculiar class of fermions that are massless in one direction and massive in the perpendicular direction was predicted 16 years ago. These highly exotic quasiparticles—the semi-Dirac fermions—ignited intense theoretical and experimental interest but remain undetected. Using magneto-optical spectroscopy, we demonstrate the defining feature of semi-Dirac fermions— B 2 / 3 scaling of Landau levels—in a prototypical nodal-line metal ZrSiS. In topological metals, including ZrSiS, nodal lines extend the band degeneracies from isolated points to lines, loops, or even chains in the momentum space. With calculations and theoretical modeling, we pinpoint the observed semi-Dirac spectrum to the crossing points of nodal lines in ZrSiS. Crossing nodal lines exhibit a continuum absorption spectrum but with singularities that scale as B 2 / 3 at the crossing. Our work sheds light on the hidden quasiparticles emerging from the intricate topology of crossing nodal lines and highlights the potential to explore quantum geometry with linear optical responses. Published by the American Physical Society 2024

Shao, Yinming (ORCID:0000000228910028)↗
DOE OSTI2025

Correlation of optical properties with particle size, morphology, and polymorph of fine- and nano-particle formulations of titanium dioxide powders

Titanium dioxide (TiO 2 ) particulates are known to exhibit different visible and infrared optical properties compared to the bulk material, showing strong dependence on particle size, crystal structure, and morphology. In this study, the optical properties, sizes, and morphologies of TiO 2 particles from two different sources (nano and fine powders) having a) nominally different particle sizes and b) various crystal polymorph mixture fractions are compared using a combination of single particle mass spectrometry, optical spectroscopies, and aerosol characterization methods. The nano sample was found to be largely particles of the anatase polymorph (88% by mass), while the fine sample was found to consist largely of rutile particles (95% by mass). Two distinct particle morphologies (fractal and compact) were found in each powder sample and could be identified and separated in-situ based on particle aerodynamic properties. The attenuation of near-infrared, visible and ultraviolet light by TiO 2 particles shows strong dependence on particle morphology. Furthermore, while the fine particles were found to have larger near-infrared (675–800 nm) extinction coefficients by mass than the nanoparticles, the reverse was true in the ultraviolet and visible regions (370–675 nm). However, for polydisperse particles with different sizes and shapes, the optical behaviors are not straightforward to directly correlate to a combination of physical parameters.

Lockwood, Schuyler P. [Pacific Northwest National ↗
NASA NTRS2002

Ultrasonic Characterization of Fatigue Cracks in Composite Materials

Microcracking in composite structures due to combined fatigue and cryogenic loading can cause leakage and failure of the structure and can be difficult to detect in-service. In aerospace systems, these leaks may lead to loss of pressure/propellant, increased risk of explosion and possible cryo-pumping. The success of nondestructive evaluation to detect intra-ply microcracking in unlined pressure vessels fabricated from composite materials is critical to the use of composite structures in future space systems. The work presented herein characterizes measurements of intraply fatigue cracking through the thickness of laminated composite material by means of correlation with ultrasonic resonance. Resonant ultrasound spectroscopy provides measurements which are sensitive to both the microscopic and macroscopic properties of the test article. Elastic moduli, acoustic attenuation, and geometry can all be probed. The approach is based on the premise of half-wavelength resonance. The method injects a broadband ultrasonic wave into the test structure using a swept frequency technique. This method provides dramatically increased energy input into the test article, as compared to conventional pulsed ultrasonics. This relative energy increase improves the ability to measure finer details in the materials characterization, such as microcracking and porosity. As the microcrack density increases, more interactions occur with the higher frequency (small wavelength) components of the signal train causing the spectrum to shift toward lower frequencies. Several methods are under investigation to correlate the degree of microcracking from resonance ultrasound measurements on composite test articles including self organizing neural networks, chemometric techniques used in optical spectroscopy and other clustering algorithms.

Workman, Gary L.↗
NASA NTRS1998

CNO Processing in Massive Algol Binaries

This program, used ultraviolet observations by the IUE Observatory along with other tools to search for abundance anomalies indicative of CNO processing in the secondary (mass-donating) stars of six interacting binary systems. Related IUE-based activities were also undertaken under this grant. Two Supplements to the grant were awarded. Supplement No. 1 was in connection with the NASA Grant Supplements for Education program, for a workshop for elementary school science teachers. The two sessions of the workshop were held October 24 and November 14, 1992. Eighteen school teachers from central Pennsylvania, grades 1-7, participated in the workshop, for which they received one unit of in-service training credit from their Intermediate Unit. Supplement No. 2 was awarded for additional IUE observations of the Algol stars V342 Aql and TU Mon. Observations of all six candidate stars were made with IUE, and attention was narrowed to TU Mon in particular, for which further IUE observations were made using Director's discretionary time. Observations of TU Mon were also carried out with the Voyager UV spectrometers, and optical spectroscopy was obtained on several occasions at Penn State's Black Moshannon Observatory. Photometric data on TU Mon were acquired by Dr. Paul Etzel at Mt. Laguna Observatory (MLO). McGouldrick was employed part-time during the Fall academic semester to assist in accessing the IUE Archive, and to correlate data on some cataclysmic variables and related objects that were observed with both IUE and the Voyager Far Ultraviolet Spectrometers. Approximately 21 relevant binary systems were observed with the Voyager UVS over the past decade, and a paper is being prepared for eventual publication that will serve as an index to the UVS data archive on these stars, providing observation dates, mean count rates in far and extreme UV bands, and a discussion of the relevant literature concerning the far UV behavior (including correlative IUE information from the archive and the literature). Much of the activity under the grant was in connection with V342 Aquilae, a 3.39 day Algol system thought to be in a state of rapid mass transfer. The goal was to combine optical and ultraviolet data to arrive at a robust, informative interpretation of this unique binary system. Complete orbital phase coverage of V342 Aql was obtained spectroscopically and photometrically.

Wade, Richard A.↗
DOE OSTI2026

Altermagnetic polar metallic phase in ultrathin epitaxially strained RuO 2 films

Altermagnetism refers to a wide class of magnetic orders featuring magnetic sublattices with opposite spins related by rotational symmetries, resulting in nontrivial spin splitting and magnetic multipoles. However, the direct observation of the altermagnetic transition remains elusive. Here, by combining theoretical analysis, electrical transport, X-ray, and optical spectroscopies, we establish a phase diagram in hybrid molecular beam epitaxy-grown RuO 2 /TiO 2 (110) films, mapping symmetries along with altermagnetic/electronic/structural phase transitions as functions of film thickness and temperature. This features an altermagnetic metallic polar phase in epitaxially strained 2 nm films, suggesting a potential link between polar metals and altermagnetic materials. Such a clear signature of a magnetic phase transition at ~500 K is observed exclusively in ultrathin strained films, unlike in bulk RuO 2 single crystals. These results highlight the power of epitaxial heterostructure engineering to induce altermagnetism in systems initially nonmagnetic, opening avenues for realizing emergent quantum phases with multifunctional properties.

RuO2 thin film↗
DOE OSTI2026

Raman Spectroscopic In Situ Monitoring of Highly Turbid Media

The ability to run chemical processing more efficiently and cost effectively is a need that spans critical materials recovery and legacy nuclear waste cleanup. Sensors integrated to provide online monitoring are essential to addressing this need by providing near-real time feedback on process conditions, which can improve efficiency, aid in decision making, and reduce the need for grab sample measurements. Optical spectroscopy is well-suited for providing online chemical composition information and has been widely applied in varied chemical systems. However, applications in turbid matrices continue to represent substantial challenges to sensor performance, where absorption or scattering of excitation light can cause significant signal interference. Here, in this study, close-focus Raman probes are investigated for use in turbid media as a way to overcome the signal loss from the scattering of the Raman excitation source. This, paired with advanced data science techniques, allowed for the development of chemometric models for the accurate quantification of several analytes of interest (NO 3 – , NO 2 – , and PO 4 3– ) in highly turbid solutions with solids loadings of up to 20 wt %. This work focuses on offline sample measurement and characterization as an initial step toward the development of online monitoring capabilities. Chemical systems of interest were focused on nuclear waste at the Hanford Site, which represents highly complex matrices that could realize significant processing benefits through the integration of online monitoring.

Felmy, Heather M. [Pacific Northwest National Labo↗
DOE OSTI2025

Polymorphism and Phase Control in Dion–Jacobson 2D 3-(Aminomethyl)piperidinium-Based Metal Iodide Perovskites

Two-dimensional halide perovskites exhibit rich structural diversity and tunable optoelectronic properties, making them promising materials for energy, sensing, and photonic applications. In this work, we report the structural mapping of four distinct polymorphs, γ (P2 1 /c), β (P4/mbm), α (P4/mmm), and δ (Cmcm) in the two-dimensional iodoplumbate, iodostannate, and iodogermanate perovskite so-called Dion-Jacobson series (3AMP)MI4 (M = Sn, Pb, Ge), where 3AMP is 3-(aminomethyl)piperidinium. The phases exhibit systematic evolution in octahedral distortion, lattice symmetry, and metal–halide geometry, enabling structural control over optoelectronic properties. Notably, the α-phase of (3AMP)SnI 4 represents a rare, ambient-stable, high-symmetry structure for Sn-based perovskites, without a phase transition down to 100 K. Variable-temperature single-crystal diffraction, powder x-ray diffraction (PXRD), and calorimetry reveal metal- and temperature-dependent polymorph interconversions, including the emergence of long range supercell reflections in Pb-rich compositions at low temperature. Optical spectroscopy and photoelectron yield spectroscopy confirm band gap tunability and band alignment trends, highlighting symmetry-dependent shifts and anomalous band gap bowing in mixed-metal systems, verified by electronic structure calculations. Calculations additionally indicate that the higher symmetry phases have reduced electron and hole effective masses compared to the lower symmetry phases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural Insight into a Sixteen Cyanine Dye Construct via Exciton–Exciton Annihilation

Molecular (dye) aggregates play a prominent role in light harvesting and are of interest in quantum information science; however, there are limited reports hat programmably assemble many (>4) dye aggregates featuring strong coupling and exciton delocalization. Using oligonucleotides with four Cy5s covalently linked in series along the phosphate backbone, we bring four, eight, and sixteen Cy5s in close proximity by assembling four-armed junctions. We elucidate their structure via gel electrophoresis and steady-state and transient optical spectroscopy. We find that Cy5 has a strong propensity to form tetramer clusters, where the exciton is delocalized over all four Cy5s, that the exciton is not delocalized beyond tetramer clusters in the eight and sixteen Cy5 constructs, and that the sixteen Cy5 construct may consist of pairs of tetramer clusters that are isolated from one another. Many-dye aggregates such as these may serve useful as antennae for their intense light absorption and spatially directed energy transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗