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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ultrafast Relaxation of MLCT Excited States in Manganese Tricarbonyl Complexes: Insights from Polarization-Resolved Femtosecond X-ray Absorption Spectroscopy at the Mn and Br K-Edges

Optical absorption features that are often described as metal-to-ligand charge transfer (MLCT) bands underlie the utility of many metal coordination complexes by harnessing the energy of light to drive otherwise inaccessible chemical reactions. Excitation of these bands triggers rapid electronic dynamics that can be challenging to understand, due to complicated potential energy landscapes and highly correlated electronic and nuclear degrees of freedom in metal-containing compounds. The lowest-energy absorption bands in Mn complexes containing alpha-diimine, carbonyl, and halide ligands are particularly interesting, due to the delocalized nature of charge transfer upon excitation. Here, in this study, we report experimental ultrafast dynamics measurements for the series of compounds Mn­(CO) 3 ( R bpy)Br ( R bpy = 4,4′-disubstituted-2,2′-bipyridine; R = H, CF 3 , or NO 2 ) using polarization-resolved, femtosecond X-ray absorption spectroscopy (XAS) at both the Mn and Br K edges. The appearance of a new absorption feature in the Br pre-edge spectrum upon optical excitation reveals the instantaneous formation of an electronic hole that is partially localized on the Br atom and has a lifetime that depends on the electron withdrawing character of the R bpy ligand. For two of the complexes (R = H or CF 3 ), a large expansion of the Mn–Br distance results in a rapid redistribution of the hole and a corresponding decrease in anisotropy of the absorption feature within 50 fs, after which the absorption into the hole disappears on a time scale shorter than 300 fs. We observe a different result for the NO 2 substituted compound, for which the Mn–Br bond contracts and the absorption into the Br-centered hole persists beyond the 2 ps time scale of our measurement. The Mn pre-edge spectrum also reveals structural changes for these three complexes, but the new Mn absorption features become evident only after the nuclei respond to the initial excitation, which allows mixing of Mn 3d and 4p orbitals. The combined use of ultrafast Mn and Br K-edge spectroscopy provides unique insight into the ways in which bipyridine substitution alters the excited-state dynamics, including a very different structural response for the most strongly electron withdrawing substituent.

Otolski, Christopher J. [Univ. of Kansas, Lawrence↗
DOE OSTI2025

Orbital-spin locking and its optical signatures in altermagnets

Altermagnets, magnetic materials with zero magnetization and spin-split band structure, have gained tremendous attention recently for their rich physics and potential applications. Here, we report on a microscopic tight-binding model that unveils a unique coupling between orbitals and spins in d-wave altermagnets, which gives rise to momentum-dependent and spin-selective optical absorption. This coupling promotes the controlled optical excitation of up or down spins depending on the polarization direction of linearly polarized light. Such an effect originates from the coupling of orbitals to the sublattice degree of freedom through the crystal field, which is then coupled to spins through the antiferromagnetic interaction. Our crystal field analysis, which is general to any type of altermagnet, helps understand the onset of altermagnetism from a microscopic point of view, and we use our results to propose clear magneto-optical signatures of our predictions. Our findings shine light on the interplay between orbitals and spins in altermagnets, thus paving the way towards novel orbitronic and optospintronic devices.

Vila, Marc↗
NASA NTRS1986

Ellipsometric and optical study of amorphous hydrogenated carbon films

A low-frequency plasma deposition system was used to prepare amorphous hydrogenated carbon (a-C:H) films. The growth energy was varied by changing the power and/or pressure of the plasma. Ellipsometry and optical absorption were used to obtain the optical energy gap, the density of states, and the refractive index. Ion sputtering was used in conjunction with ellipsometry and Auger electron spectroscopy to get absolute sputtering rates. The plasma deposited a-C:H is amorphous with an optical energy gap of approximately 2.0-2.4 eV. These a-C:H films have higher density and/or hardness, higher refractive index, and lower optical energy gaps with increasing energy of the particles in the plasma, while the density of states remains unchanged. These results are in agreement with, and give a fine-tuned positive confirmation to, an existing conjecture on the nature of the a-C:H films (Kaplan et al., 1985).

Alterovitz, S. A.↗
NASA NTRS1992

Photoexcited escape probability, optical gain, and noise in quantum well infrared photodetectors

We present a detailed and thorough study of a wide variety of quantum well infrared photodetectors (QWIPs), which were chosen to have large differences in their optical and transport properties. Both n- and p-doped QWIPs, as well as intersubband transitions based on photoexcitation from bound-to-bound, bound-to-quasi-continuum, and bound-to-continuum quantum well states were investigated. The measurements and theoretical analysis included optical absorption, responsivity, dark current, current noise, optical gain, hot carrier mean free path; net quantum efficiency, quantum well escape probability, quantum well escape time, as well as detectivity. These results allow a better understanding of the optical and transport physics and thus a better optimization of the QWIP performance.

Levine, B. F.↗
NASA NTRS1967

Dipole properties of molecular nitrogen.

Optical absorption, refractivity and electron scattering used to construct model dipole spectrum of molecular nitrogen and calculate dipole properties

MOLECULAR GAS↗
NASA NTRS1965

The problem of atomic hydrogen

Optical absorption and emission measurements of Lyman alpha and Lyman beta radiation of sun scattered in atmosphere of earth for determining distribution of atomic hydrogen in atmosphere

SOLAR RADIATION↗
NASA NTRS1986

OH measurement by laser light absorption

Since the first attempt to measure atmospheric hydroxyl radicals by optical absorption in 1975 (Perner et al., 1976) this method has been continuously developed further and its major obstacles and limitations are known today. The laser beam needs to be expanded in order to reduce the beam divergence. At the same time the energy density of the laser beam which produces OH via ozone photolysis is reduced to such an extent that the self-produced OH concentration ranges well below the atmospheric value. Atmospheric absorptions should be observed over a wide spectral range so that not only the OH radicals are properly identified by several rotational lines but their absorption can be corrected for interfering absorptions from other air constituents as SO2, CH2O, CS2, etc., which can be identified in a wide spectral range with more confidence. Air turbulence demands fast spectral scanning or probing on and off the absorption line. Energy requirements should be kept small in field operations. In the experiment frequency doubled dye laser pulses at 308 nm are produced. The picosecond light pulses are expected to show a smooth profile (light intensity against wavelength) which will be broadened to the required spectral width according to the uncertainty principle. The pump laser will be an optoacoustically modulated Nd:YAG laser.

Perner, D.↗
DOE OSTI2025

Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G 0 W 0 and the Bethe–Salpeter equation (BSE), for hybrid density functional theory starting points. We show that by approximating the exact exchange operator with the low-rank ACE operator, substantial computational savings can be achieved with systematically controllable errors in the quasiparticle energies computed with full-frequency G 0 W 0 and the optical absorption spectra and vertical excitation energies computed by solving the BSE within density matrix perturbation theory. Our implementation makes use of the ACE-accelerated electronic Hamiltonian to carry out both G 0 W 0 and BSE without explicitly computing empty states. We show the robustness of the approach and present the computational gains obtained on both the central processing unit and graphics processing unit nodes. In conclusion, our work will facilitate the exploration and evaluation of fine-tuned hybrid starting points aimed at enhancing the accuracy of MBPT calculations without involving computationally demanding self-consistency in Hedin’s equations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Efficient Perovskite Solar Cells Achieved via Rapid Photonic Annealing of all Stacking Layers: Unveiling the Crystallization Energy Window

In this study, we report high-performance perovksite solar cells (PSCs) with rapid photonic annealing (RPA) of all stacking layers, enabled by ultraviolet (UV) light-emitting diode (LED) sources, to replace lengthy and energy-intensive thermal annealing (TA). The UV-LED annealing technique allows for layer-specific annealing, where the selected light source provides a precise UV wavelength for maximizing the amount of light absorption by the target layer. The disparity in optical absorption between the target layer and the underlying films allows the stack of the underlying films to remain relatively unaffected, making this process ideal for heating sensitive substrates. Along with a systematic investigation into the layer-specific annealing mechanism of RPA, the results demonstrated that this UV-LED-based photonic annealing of all stacking layers (7 s for perovskite absorber) can produce PSCs with the power conversion efficiency (PCE) of over 23%, the highest reported among optically annealed PSCs. Moreover, the RPA device retains over 80% of the initial PCE over 1000 h under continuous 1 sun illumination at 55 °C and 30%–60% relative humidity (RH), while TA control device drops to 50% of its initial efficiency. Furthermore, these findings represent significant strides toward achieving rapid, cost-effective, and scalable manufacturing of commercial perovskite photovoltaics (PV).

14 SOLAR ENERGY↗
DOE OSTI2024

Optically induced quantum transitions in direct probed mesoscopic NbSe 2 for prototypical bolometers

Superconducting transition-edge sensors (TES) have emerged as fascinating devices to detect broadband electromagnetic radiation with low thermal noise. The advent of metallic transition metal dichalcogenides, such as NbSe 2 , has also created an impetus to understand their low-temperature properties, including superconductivity. Interestingly, NbSe 2 -based sensor within the TES framework remains unexplored. In this work, direct-probed superconducting NbSe 2 absorbers led to a proof-of-concept demonstration for the transduction of incoming light to heat, where a thermodynamic superconducting phase transition in NbSe 2 was evident to switch it to the normal-state, when biased below its superconducting transition temperature. A wavelength-dependent response of its optical absorption properties was observed, based on the incident optical excitation source used. Furthermore, extensive optical characterization studies were conducted using Raman spectroscopy, where the in-plane and out-of-plane thermal conductivity was empirically determined. Our results open new possibilities for the use of NbSe 2 in superconducting radiation detectors, including in a TES framework

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Cleavable quaternary oxychlorides with high magnetic ordering temperatures

Quaternary oxychlorides derived from Ruddlesden–Popper 3d transition metal oxides offer a route to cleavable crystals with bulk antiferromagnetic ordering temperatures reaching at least 550 K. Here, we study the magnetic, optical, and mechanical behavior of Sr 2 FeO 3 Cl, Ca 2 FeO 3 Cl, Ca 3 Fe 2 O 5 Cl 2 , and Sr 3 Fe 2 O 5 Cl 2 . Through optical absorption measurements, we show that these antiferromagnetic semiconductors have optical band gaps of ≈2.1(1) eV. The magnetic ordering symmetries and temperatures were probed by neutron powder diffraction and Mössbauer spectroscopy on polycrystalline samples, demonstrating Néel temperatures (T N ) near room temperature in the single layer Sr 2 FeO 3 Cl (T N ≈ 311 K) and Ca 2 FeO 3 Cl (T N ≈ 360 K), and the double-layer compound Sr 3 Fe 2 O 5 Cl 2 has T N ≈ 545 K. The high-spin moments of Fe 3+ lie within the basal plane and the magnetic structures are compensated within each magnetic layer and characterized by magnetic propagation vectors k = ($\frac{1}{2}$ $\frac{1}{2}$ 0). Magnetization results demonstrate the quasi-2D nature of the magnetism, with a broad maximum in the susceptibility near 2T N for Sr 2 FeO 3 Cl. Scotch tape tests and mechanical exfoliation onto SiO 2 confirm the micaceous nature of these crystals with cleavage down to a single unit cell (two magnetic layers) achieved for Sr 3 Fe 2 O 5 Cl 2 . In conclusion, this paper highlights strong antiferromagnetic interactions, semiconducting band gaps, and cleavability of quaternary Fe-based oxychlorides and motivates future work on crystals and exfoliated flakes of these and related oxyhalide systems.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

NASA TROPOMI Aerosol Products: Algorithmic Upgrades and Preliminary Evaluation

This poster presentation describes an expanded NASA TROPOMI (Tropospheric Monitoring Instrument)aerosol algorithm (N-TROPOMAER) that takes advantage of TROPOMI observations in the ultraviolet and visible spectral regions. The availability of the Oxygen B-band observations, and the unprecedentedly high spatial resolution (3.5 km X 5.5 km) for a hyper-spectral sensor are significant improvements for aerosol properties retrieval. The heritage N-TROPOMAER aerosol algorithm uses near-ultraviolet radiances at 354 nm and 388 nm from Sentinel 5 Precursor-TROPOMI for simultaneously retrieving aerosol optical depth (AOD), single-scattering albedo (SSA), aerosol absorption optical depth (AAOD), and above-cloud aerosol optical depth(ACAOD) at 388 nm, along with the qualitative UV aerosol index (UVAI). We have expanded the inversion capability beyond the UV, to retrieve AOD at 466 nm and 680 nm. Surface reflectance effects at466 nm are accounted for using a recently developed geometry-dependent surface Lambertian-equivalent reflectivity (GLER) product, which is derived from the top-of-atmosphere radiance computed with Rayleigh scattering and surface bidirectional reflectance distribution function (BRDF) for the exact viewing geometry at the sensor’s spatial resolution. Aerosol layer height (ALH) and 680 nm AOD are simultaneously derived from observations at 680 nm and at the Oxygen-B band (688 nm). Another important upgrade is the use of time averaged total column carbon monoxide from the NASA GEOS-CF(Global Earth Observing System Composition Forecast) as a tracer of carbonaceous aerosols.

TROPOMI↗
NASA NTRS1994

Old stellar populations. 5: Absorption feature indices for the complete LICK/IDS sample of stars

Twenty-one optical absorption features, 11 of which have been previously defined, are automatically measured in a sample of 460 stars. Following Gorgas et al., the indices are summarized in fitting functions that give index strengths as functions of stellar temperature, gravity, and (Fe/H). This project was carried out with the purpose of predicting index strengths in the integrated light of stellar populations of different ages and metallicities, but the data should be valuable for stellar studies in the Galaxy as well. Several of the new indices appear to be promising indicators of metallicity for old stellar populations. A complete list of index data and atmospheric parameters is available in computer-readable form.

Worthey, Guy↗