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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Optimizing energy yield of monolithic perovskite/silicon tandem solar cells in real-world Conditions: The impact of luminescent coupling

Efficient light management is key to maximizing power conversion efficiency (PCE) in monolithic perovskite/silicon tandem solar cells. Achieving peak efficiency requires closely matched current generation in all junctions, especially in integrated configurations. However, real-world conditions vary significantly due to factors such as sunlight spectrum, diffuse-to-direct sunlight ratio, angular distribution of light, subcell temperature coefficients, and ground reflection. This study introduces a comprehensive optical and device simulation to optimize perovskite/silicon tandem cells, considering experimental luminescent coupling (LC) efficiency and its dependence on working conditions, alongside variations in radiative recombination, effect of temperature on absorptivity spectra, and cloud cover. Our results show potential energy yield improvements of up to 1.4 % with LC, based on current perovskite radiative recombination records, and up to 4 % with direct bandgap materials. Although radiative recombination's dependence on excitation intensity reduces output power and requires thicker absorbers, LC compensates for these losses. LC also lowers the optimized bandgap for the perovskite top cell from 1.72 eV to 1.64–1.68 eV, or even lower in regions with redshifted irradiance. Additionally, optimization revealed that thinner silicon bottom cells require a higher perovskite top cell bandgap, impacting the balance between fabrication cost and cell stability.

14 SOLAR ENERGY↗
DOE OSTI2021

Valley-selective optical Stark effect of exciton-polaritons in a monolayer semiconductor

Selective breaking of degenerate energy levels is a well-known tool for coherent manipulation of spin states. Though most simply achieved with magnetic fields, polarization-sensitive optical methods provide high-speed alternatives. Exploiting the optical selection rules of transition metal dichalcogenide monolayers, the optical Stark effect allows for ultrafast manipulation of valley-coherent excitons. Compared to excitons in these materials, microcavity exciton-polaritons offer a promising alternative for valley manipulation, with longer lifetimes, enhanced valley coherence, and operation across wider temperature ranges. Here, we show valley-selective control of polariton energies in WS 2 using the optical Stark effect, extending coherent valley manipulation to the hybrid light-matter regime. Ultrafast pump-probe measurements reveal polariton spectra with strong polarization contrast originating from valley-selective energy shifts. This demonstration of valley degeneracy breaking at picosecond timescales establishes a method for coherent control of valley phenomena in exciton-polaritons.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Estimating the Ultraviolet Emission of M Dwarfs with Exoplanets from Ca ii and Hα

M dwarf stars are excellent candidates around which to search for exoplanets, including temperate, Earth-sized planets. To evaluate the photochemistry of the planetary atmosphere, it is essential to characterize the UV spectral energy distribution of the planet’s host star. This wavelength regime is important because molecules in the planetary atmosphere such as oxygen and ozone have highly wavelength-dependent absorption cross sections that peak in the UV (900–3200 Å). We seek to provide a broadly applicable method of estimating the UV emission of an M dwarf, without direct UV data, by identifying a relationship between noncontemporaneous optical and UV observations. Our work uses the largest sample of M dwarf star far- and near-UV observations yet assembled. We evaluate three commonly observed optical chromospheric activity indices—Hα equivalent widths and log{sub 10} L Hα /L bol , and the Mount Wilson Ca ii H&K S and R HK ' indices—using optical spectra from the HARPS, UVES, and HIRES archives and new HIRES spectra. Archival and new Hubble Space Telescope COS and STIS spectra are used to measure line fluxes for the brightest chromospheric and transition region emission lines between 1200 and 2800 Å. Our results show a correlation between UV emission-line luminosity normalized to the stellar bolometric luminosity and Ca ii R HK ' with standard deviations of 0.31–0.61 dex (factors of ~2–4) about the best-fit lines. We also find correlations between normalized UV line luminosity and Hα log 10 L Hα /L bol and the S index. These relationships allow one to estimate the average UV emission from M0 to M9 dwarfs when UV data are not available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Photoluminescence of CdTe and CdZnTe compounds doped with 2% selenium

The addition of 2 % of selenium in CdTe and CdZnTe (CZT) exhibited an additional acceptor-bound exciton in photoluminescence (PL). From the PL and inductively coupled plasma mass spectrometer (ICP/MS) analyses, the additional acceptor-bound exciton emission is associated with a Cu impurity in the relatively low-purity (5N) precursor CdSe starting material. Additionally, thermal quenching of the acceptor/donor bound exciton emissions do not require a shift to any higher excited states or to the free exciton state. ICP/MS analysis also showed a higher concentration of Sn in CdZnTeSe (CZTS) compared to CdTe and CZT which is known to form a deep level trap at around E C – 0.83 eV. The trapping and de-trapping times indicate that the Sn-related deep trap acts as an electron trapping center. The relatively low electron mobility-lifetime product of CZTS might be correlated with the concentration of Sn in the impure CdSe material. Pulse height spectra using an Eu-152 gamma-ray source was taken for a 2-mm-thick planar CZTS detector. The spectra clearly showed all the expected gamma peaks with energy lower than 344.3 keV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Determination of energy-dependent neutron backgrounds using shadow bars

Understanding the neutron background is essential for determining the neutron yield from nuclear reactions. Here, the neutron backgrounds were determined for heavy-ion collision experiment using the shadow-bar method, where beams of 40,48 Ca at 56, 140 MeV/u impinged on targets of 58,64 Ni and 112,124 Sn. In the analysis presented here, brass shadow bars are placed in front of organic liquid scintillator neutron detectors to determine the energy-dependent neutron background fractions. The measurement of neutron spectra with and without shadow bars is important to determine the neutron background more accurately. The neutron background, along with its sources and systematic uncertainties, are explored with a focus on the impact of background models and their dependence on neutron energy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Automated co-adding and energy calibration of large array microcalorimeter data with zero sample knowledge

State-of-the-art microcalorimeter spectrometers now contain large detector arrays with hundreds of individual pixels. Each individual pixel outputs a unique and non-linear response with respect to deposited energy. This work describes a pattern-recognition algorithm to combine these responses into a single energy-calibrated histogram, referred to as co-adding pixels. Photo-peaks from different pixels are matched together based upon how well the match aligns the centroids and heights of neighboring peaks. This usually results in around 100 co-adding calibration points from 30 to 300 keV for a several day acquisition of plutonium items with masses between 0.5 and 10 grams. An additional algorithm energy-calibrates this co-added spectrum using the fluoresced K x-ray emissions from a tantalum absorber and inherent x-ray escape peaks from the tin absorbers. Both algorithms operate without knowledge of the source and are fully automated. This work presents results from the acquisitions of high and low burnup plutonium, 10% enriched uranium, a 153 Gd calibration source, and a 57 Co+ 166m Ho calibration source. In all measurements, resolution defined as the full-width at half-maximum (FWHM) of photo-peaks is preserved between the individual pixel and co-added spectra at around 65 eV for incident photon energies between 60 and 208 keV. The energy calibration algorithm is approximate and yields a calibration curve off by an average of around 200 eV for incident photon energies between 60 and 208 keV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Valence-band hybridization in sulphides

The hybridization state in solids often defines the critical chemical and physical properties of a compound. However, it is difficult to spectroscopically detect and evaluate hybridization beyond just general fingerprint signatures. Here, the valence-band hybridization of metal d-derived bands (short: “metal d bands”) in selected metal sulphides is studied with a combined spectroscopic and theoretical approach to derive deeper insights into the fundamental nature of such compounds. The valence bands of the studied sulphides are comprised of hybrid bands derived from the metal d, S 3s, and S 3p states. Employing S K and L 2,3 X-ray emission spectroscopy and spectra calculations based on density functional theory, the degree of hybridization (i.e., the covalency) of these bands can be directly probed as a function of their relative energies. We find that the relative intensity of the “metal d band” features in the spectra scales with the inverse square of the energy separation to the respective sulfur-derived bands, which can be analytically derived from a simple two-orbital model. This study demonstrates that soft X-ray emission spectroscopy is a powerful tool to study valence state hybridization, in particular in combination with hard X-ray emission spectroscopy, promising a broad impact in many research fields.

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

Constraining calculations of Pu 239 ( n , γ ) cross sections with multistep cascade γ -ray spectra measured at the DANCE facility

Measurements of multistep cascade gamma-ray spectra from several low-lying 1 + resonances in the Pu 239 ( n , γ ) reaction were made using the DANCE detector. The measured spectra are compared to spectra simulated using several models for the photon strength function and the nuclear level density, representing the first analysis of this nature on a fissile nucleus. In general, models of the photon strength function that included a strong M 1 “scissors mode” contribution coupled with a Gilbert-Cameron nuclear level density provided a reasonable description of the spectra. Simulations using photon strength functions and nuclear level densities specifically for Pu 240 , extracted by the Oslo method, resulted in a very good representation of the measured spectra. Neutron-capture cross section calculations that included the scissors mode provided a good estimate of the previously measured values, without additional normalization. However, the scissors-mode energy that produced the best description of the multistep cascade spectra was different from the value that best reproduced the capture cross section. In addition, the 〈 Γ γ 〉 inferred from the multistep cascade calculations was somewhat less than the tabulated value, which was determined from resonance analysis. Published by the American Physical Society 2025

Ullmann, J. L. (ORCID:0000000207784405)↗
DOE OSTI2021

Carbon complexes in highly C-doped GaN

We investigate the properties of heavily C-doped GaN grown by hydride vapor phase epitaxy using both optical experiments and hybrid density functional theory calculations. Previous work has established that carbon acceptors (C N ) give rise to a yellow luminescence band near 2.2 eV along with a blue luminescence band near 2.9 eV. Photoluminescence measurements show the yellow band shifting as a function of carbon concentration, suggesting a change in the behavior of carbon species as carbon content increases. With hybrid density functional theory we calculate the electrical and optical behavior of carbon centers containing multiple carbon impurities, which may arise in heavily doped material. We compare the behavior of these complexes to the isolated centers, and find that the dicarbon donor-acceptor (C Ga –C N ) complex is a candidate to explain the shift in the yellow luminescence peak. Tricarbon complexes have high formation energies and modest binding energies, and also give rise to optical transitions that are inconsistent with the observed spectra. We also identify the split dicarbon interstitial on the gallium site as a low-energy species with a large binding energy that may act to compensate carbon acceptors. Here, local vibrational modes are calculated for carbon impurity centers, and we compare these results to recent experiments. Dicarbon and tricarbon complexes involving C Ga and C N exhibit modes that are only slightly higher than the isolated species, while carbon interstitials and related complexes give rise to vibrational modes much higher than C Ga and C N .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Iridium pair sites anchored to Zr 6 O 8 nodes of the metal–organic framework UiO-66 catalyze ethylene hydrogenation

Isolated metal pair sites on metal oxide and zeolite supports are drawing attention as catalysts, because—in contrast to single atomically dispersed metals—they provide neighboring metal centers that can act cooperatively. We now report pairs of iridium atoms anchored to the Zr 6 O 8 nodes of the metal–organic framework (MOF) UiO-66, synthesized by chemisorption of Ir 2 (μ-OCH 3 ) 2 (COD) 2 (COD is cyclooctadienyl) followed by removal of the COD ligands. The supported species were characterized with infrared spectra of adsorbed CO combined with iridium LIII-edge extended X-ray absorption fine structure and high-energy-resolution fluorescence detection X-ray absorption near edge (HERFD XANES) spectra. The HERFD XANES spectra were recorded with the sample in a variety of atmospheres in which the iridium pair sites were stable, including CO, H 2 , and C 2 H 4 + H 2 at temperatures in the range of 35–80 °C. The data provide sensitive measures of the electronic structure of the iridium in the pair sites. The samples were evaluated as catalysts for ethylene hydrogenation, with the pair-sites being more selective for hydrogenation than analogous isolated atomically dispersed iridium, which catalyzes both hydrogenation and isomerization. Metal pair sites on MOFs offer uncharted opportunities for catalysts having reactivities associated with neighboring metal centers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strange hadron production in Au + Au collisions at s N N = 7.7 , 11.5, 19.6, 27, and 39 GeV

In this paper, we present STAR measurements of strange hadron (K$0\atop{s}$, Λ, $\bar{Λ}$, $Ξ$ - , $\bar{Ξ}$ + , Ω - , $\bar{Ω}$ + , and Φ ) production at mid-rapidity (|y|<0.5) in Au+Au collisions at √s NN = 7.7 – 39 GeV from the Beam Energy Scan Program at the Relativistic Heavy Ion Collider (RHIC). Transverse momentum spectra, averaged transverse mass, and the overall integrated yields of these strange hadrons are presented versus the centrality and collision energy. Antibaryon-to-baryon ratios(Λ/$\bar{Λ}$, $Ξ$ - / $\bar{Ξ}$ + , Ω - / $\bar{Ω}$ + ) are presented as well, and used to test a thermal statistical model and to extract the temperature normalized strangeness and baryon chemical potentials at hadronic freeze-out (μ B / T ch μ S / T ch ) in central collisions. Strange baryon-to-pion ratios are compared to various model predictions in central collisions for all energies. The nuclear modification factors (R CP ) and antibaryon-to-meson ratios as a function of transverse momentum are presented for all collision energies. The K$0\atop{s}$ R CP shows no suppression for p T up to 3.5 GeV/c at energies of 7.7 and 11.5 GeV. The $\bar{Λ}$/ K$0\atop{s}$ ratio also shows baryon-to-meson enhancement at intermediate p T (~2.5 GeV/c) in central collisions at energies above 19.6 GeV. In conclusion, both observations suggest that there is likely a change of the underlying strange quark dynamics at collision energies below 19.6 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A Comparison of Three Neodymium Atomic Data Sets for Kilonova Modeling

We examine the impact of input neodymium (Nd) atomic data on the light curves and spectra of kilonovae (KNe), probing the sensitivity of kilonova observables to the atomic physics of this important lanthanide element. We use the SuperNu Monte Carlo radiative transfer code, simulating a simple semianalytic 1D kilonova (KN) with a pure Nd atmosphere, fixing the radiative transfer method while using input atomic data generated by three different codes: the LANL suite of atomic physics codes, HULLAC, and Autostructure. We see that the choice of atomic data significantly shapes the resulting light curves and spectra. Peak bolometric luminosities differ by a ratio of nearly 1.5 between HULLAC/Autostructure and LANL data sets. Moreover, we observe significant near- to mid-IR differences in the structure of the spectra. We specifically attribute these differences to the choice of atomic data for neutral Nd I. Many of the results here have been adapted from a presentation at “Radiative Transfer and Atomic Physics of Kilonovae” in Stockholm, 2023. We additionally present a LANL data set with energies calibrated to available values in the NIST Atomic Spectra Database, and demonstrate that this calibration also significantly affects IR spectral structure at late time. The substantial differences in KN observables that arise from tuning the atomic data of just one lanthanide element highlight the special attention that must be paid to atomic physics uncertainties when modeling KNe, from AT2017gfo to beyond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Impact of the magnetic horizon on the interpretation of the Pierre Auger Observatory spectrum and composition data

The flux of ultra-high energy cosmic rays reaching Earth above the ankle energy (5 EeV) can be described as a mixture of nuclei injected by extragalactic sources with very hard spectra and a low rigidity cutoff.Extragalactic magnetic fields existing between the Earth and the closest sources can affect the observed CR spectrum by reducing the flux of low-rigidity particles reaching Earth. We perform a combined fit of the spectrum and distributions of depth of shower maximum measured with the Pierre Auger Observatory including the effect of this magnetic horizon in the propagation of UHECRs in the intergalactic space.We find that, within a specific range of the various experimental and phenomenological systematics, the magnetic horizon effect can be relevant for turbulent magnetic field strengths in the local neighbourhood in which the closest sources lieof order B$_{rms}$ ≃ (50–100) nG (20 Mpc/d$_{s}$)( 100 kpc/L$_{coh}$)$^{1/2}$, with d$_{s}$ the typical intersource separation and L$_{coh}$ the magnetic field coherence length. When this is the case,the inferred slope of the source spectrum becomes softer and can be closer to the expectations of diffusive shock acceleration, i.e., ∝ E$^{-2}$.An additional cosmic-ray population with higher source density and softer spectra, presumably also extragalactic and dominating the cosmic-ray flux at EeV energies, is also required to reproduce the overall spectrum and composition results for all energies down to 0.6 EeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Comparative Analysis of Cosmological Simulations via Angular Power Spectra

Cosmology is the study of the universe's origin, large-scale structure, and dynamics. One such area of study is understanding dark energy and dark matter. Dark matter has not been observed to interact with luminous matter other than through gravitational attractions, forming large scale structures observed throughout the universe. In this area, the primary model is the Lambda Cold Dark Matter (ΛCDM) model. This standard model consists of cosmological dark energy (Λ), cold dark matter (CDM), and normal luminous matter. We use angular power spectra (APS) to compare simulated ΛCDM models with observed large-scale galaxy distributions from the DECam Local Volume Exploration Survey (DELVE) [1]. After ensuring that the simulations can produce APS that match observational results, we vary cosmological parameters to constrain the allowed ranges of parameter values that are consistent with the observed data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Comparative analysis of cosmological simulations via angular power spectra

Cosmology is the study of the universe's origin, large-scale structure, and dynamics. One such area of study is understanding dark energy and dark matter. Dark matter has not been observed to interact with luminous matter other than through gravitational attractions, forming large scale structures observed throughout the universe. In this area, the primary model is the Lambda Cold Dark Matter (ΛCDM) model. This standard model consists of cosmological dark energy (Λ), cold dark matter (CDM), and normal luminous matter. We use Angular Power Spectra (APS) to compare simulated ΛCDM models with observed large-scale galaxy distributions from the DECam Local Volume Exploration Survey (DELVE). After ensuring that the simulations can produce APS which match observational results, we vary cosmological parameters to constrain the allowed ranges of parameter values that are consistent with the observed data.

Feithen, William↗
DOE OSTI2025

Microcarbonation of Naphthalene: An Experimental and Computational Study of Photoionization in Naphthalene-Carbon Dioxide Clusters

The photoionization of naphthalene (N)-carbon dioxide (CO 2 ) clusters was studied using tunable vacuum ultraviolet (VUV) radiation from a synchrotron in the photon range of 8.0 to 13.7 eV, in combination with time-of-flight mass spectrometry. Clusters of monomer, dimer, and trimer naphthalene with CO 2 (N­(CO 2 ) 0–6 , N 2 ­(CO 2 ) 0–3 , N3) were observed. The lowest-energy conformers were obtained via a conformer search, followed by geometry optimizations at the ωB97X-V2/aug-cc-pVTZ (monomer) and ωB97X-V2/aug-cc-pVDZ (dimer) levels of theory. Carbon dioxide was found to preferentially cluster on top of the naphthalene molecule (in an out-of-plane configuration). From the mass spectra, photoionization intensity curves (PICs) were constructed, and appearance energies (AEs) were determined. No substantial trend in AE was observed with increasing size of the naphthalene-carbon dioxide clusters; rather, AE oscillations around the value for pure naphthalene were observed. These AE oscillations are also observed in a recently studied naphthalene-water cluster system, though in this system a slight downward trend in AE for pure naphthalene clusters (N1/2/3/4) was observed. The differences between the two systems are attributed to differing interaction strengths. In conclusion, understanding these differences may aid in determining how photoprocessing can proceed differently depending on the dominant matrix component in interstellar ices.

Wannenmacher, Anna [Lawrence Berkeley National Lab↗
DOE OSTI2020

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

The high-lying vibrational states of the magnesium dimer (Mg 2 ), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg 2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg 2 . Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm -1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Electronic structure of the frustrated diamond lattice magnet NiRh 2 O 4

We report the A -site spinel NiRh 2 O 4 is the only known realization of a spin-1 diamond lattice magnet and is predicted to host unconventional magnetic phenomena driven by frustrated nearest and next-nearest neighbor exchange as well as orbital degeneracy. Previous works found no sign of magnetic order but found a gapped dispersive magnetic excitation indicating a possible valence bond magnetic ground state. However, the presence of many competing low energy degrees of freedom and limited empirical microscopic constraints complicates further analysis. Here we carry out resonant inelastic x-ray scattering (RIXS), x-ray absorption spectroscopy (XAS), and inelastic neutron scattering (INS) to characterize the local electronic structure and lattice dynamics of NiRh 2 O 4 . The RIXS data can be partly described by a single-ion model for tetrahedrally coordinated Ni 2+ and indicates a tetragonal distortion Δt 2 = 70 meV that splits the t 2 orbitals into a high energy orbital singlet and lower energy orbital doublet. We identify features of the RIXS spectra that are consistent with a Rh-Ni two-site excitation indicating strong metal-metal hybridization mediated by oxygen in NiRh 2 O 4 . We also identify signatures of electron-phonon coupling through the appearance of phonon sidebands that dress crystal field excitations. These results establish the key energy scales relevant to the magnetism in NiRh 2 O 4 and further demonstrate that covalency and lattice dynamics play essential roles in controlling the magnetic ground states of A -site spinels.

36 MATERIALS SCIENCE↗