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DOE OSTI2021

Analysis of Spectral Lines in Large Databases of Synthetic Spectra for Massive Stars

In this paper, we describe a program that identifies in the optical spectrum the main parameters of a spectral line, namely the initial and final wavelengths, and the line depth. Moreover, using numerical calculations, it identifies and removes adjacent lines. Next, the program calculates the equivalent width and the FWHM. The software was tested in a sample of 300 lines in two databases of synthetic spectra generated by the CMFGEN and PoWR codes, and 300 lines in observed spectra from the IACOB database, showing a Gaussian distribution of relative errors, from which it is inferred that 80% of the measured lines have errors less than 17% and only 5% of the lines have errors greater than 26%. The program was also run on the entire database of 45,000 CMFGEN and 202 POWR synthetic spectra, generating a library of H i, He i, and He ii lines necessary to feed the FITspec code for the derivation of stellar parameters: effective temperature, surface gravity, and luminosity.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

The Nascent Milliquasar VT J154843.06+220812.6: Tidal Disruption Event or Extreme Accretion State Change?

We present a detailed multiwavelength follow-up of the nuclear radio flare VT J154843.06+220812.6, hereafter VT J1548. VT J1548 was selected as a ~1 mJy radio flare in 3 GHz observations from the Very Large Array Sky Survey. It is located in the nucleus of a low-mass ($\mathrm{log}{M}_{\mathrm{BH}}/{M}_{\odot }\sim 6$) host galaxy with weak or no past active galactic nuclei (AGN) activity. VT J1548 is associated with a slow rising (multiple year), bright mid-IR flare in the Wide-field Infrared Survey Explorer survey, peaking at ~10%L edd. . No associated optical transient is detected, although we cannot rule out a short, early optical flare given the limited data available. Constant late-time (~3 yr post-flare) X-ray emission is detected at ~10 42 erg s –1 . The radio spectral energy distribution is consistent with synchrotron emission from an outflow incident on an asymmetric medium. A follow-up, optical spectrum shows transient, bright, high-ionization coronal line emission ([Fe xi] λ6375, [Fe xi] λ7894, [S xii] λ7612). Transient broad Hα is also detected but without corresponding broad Hβ emission, suggesting high nuclear extinction. We interpret this event as either a tidal disruption event or an extreme flare of an AGN, in both cases obscured by a dusty torus. Although these individual properties have been observed in previous transients, the combination is unprecedented. This event highlights the importance of searches across all wave bands for assembling a sample of nuclear flares that spans the range of observable properties and possible triggers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

The Optical and Infrared Are Connected

Galaxies are often modeled as composites of separable components with distinct spectral signatures, implying that different wavelength ranges are only weakly correlated. They are not. We present a data-driven model that exploits subtle correlations between physical processes to accurately predict infrared (IR) Wide-field Infrared Survey Explorer (WISE) photometry from a neural summary of optical Sloan Digital Sky Survey spectra. The model achieves accuracies of $χ^{2}_{N} ≈ 1$ for all photometric bands in WISE, as well as good colors. We are able to tightly constrain typically IR-derived properties, e.g., the bolometric luminosities of active galactic nuclei (AGN) and dust parameters such as q PAH . We also test whether current spectral energy distribution (SED) fitting methods reproduce such panchromatic relations, but find their predictions biased and overconfident, likely due to model misspecification, with correlated biases in star-formation rates (SFRs) and AGN luminosities being most evident. To help improve SED models, we determine which features of the optical spectrum are responsible for our improved predictions, and identify several lines (Ca II , Sr II , Fe I , [O II ], and Hα), which point to the complex chronology of star formation and chemical enrichment being incorrectly modeled.

Jespersen, Christian Kragh [Princeton Univ., NJ (U↗

DOE OSTI2022

Spectral evidence of solar neighborhood analogs in CALIFA galaxies

We introduce a novel nonparametric method to find solar neighborhood analogs (SNAs) in extragalactic integral field spectroscopic surveys. The main ansatz is that the physical properties of the solar neighborhood (SN) should be encoded in its optical stellar spectrum. We assume that our best estimate of such a spectrum is the one extracted from the analysis performed by the Code for Stellar properties Heuristic Assignment (CoSHA) from the MaStar stellar library. It follows that finding SNAs in other galaxies consist in matching, in a χ 2 sense, the SN reference spectrum across the optical extent of the observed galaxies. We applied this procedure to a selection of CALIFA galaxies, by requiring a close to face-on projection, relative isolation, and non-active galactic nucleus. We explore how the local and global properties of the SNAs (stellar age, metallicity, dust extinction, mass-to-light ratio, stellar surface mass density, star-formation density, and galactocentric distance) and their corresponding host galaxies (morphological type, total stellar mass, star-formation rate, and effective radius) compared with those of the SN and the Milky Way (MW). We find that SNAs are located preferentially in S(B)a–S(B)c galaxies, in a ring-like structure, which radii seem to scale with the galaxy size. Despite the known sources of systematics and errors, most properties present a considerable agreement with the literature on the SN. We conclude that the solar neighborhood is relatively common in our sample of SNAs. Our results warrant a systematic exploration of correlations among the physical properties of the SNAs and their host galaxies. We reckon that our method should inform current models of the galactic habitable zone in our MW and other galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Optical properties of Peaked Spectrum radio sources

ABSTRACT In this work, we study the optical properties of compact radio sources selected from the literature in order to determine the impact of the radio-jet in their circumnuclear environment. Our sample includes 58 Compact Steep Spectrum (CSS) and GigaHertz Peaked Spectrum (GPS) and 14 Megahertz-Peaked spectrum (MPS) radio sources located at z ≤ 1. The radio luminosity (LR) of the sample varies between Log LR ∼ 23.2 and 27.7 W Hz−1. We obtained optical spectra for all sources from SDSS-DR12 and performed a stellar population synthesis using the starlight code. We derived stellar masses (M⋆), ages 〈t⋆〉, star formation rates (SFR), metallicities 〈Z⋆〉 and internal reddening AV for all young AGNs of our sample. A visual inspection of the SDSS images was made to assign a morphological class for each source. Our results indicate that the sample is dominated by intermediate to old stellar populations and there is no strong correlation between optical and radio properties of these sources. Also, we found that young AGNs can be hosted by elliptical, spiral and interacting galaxies, confirming recent findings. When comparing the optical properties of CSS/GPS and MPS sources, we do not find any significant difference. Finally, the Mid-Infrared WISE colours analysis suggests that the compact radio sources defined as powerful AGNs are, in general, gas-rich systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Visually undistorted thin film electronic devices

Visually undistorted thin film electronic devices are provided. In one embodiment, a method for producing a thin-film electronic device comprises: opening a scribe in a stack of thin film material layers deposited on a substrate to define an active region and an inactive region of the thin-film electronic device, the stack comprising at least one active semiconductor layer. The active region comprises a non-scribed area of the stack and the inactive region comprises a region of the stack where thin film material was removed by the scribe. The method further comprises depositing at least one scribe fill material into a gap opened by the scribe. The scribe fill material has embedded therein one or more coloring elements that alter an optical characteristics spectrum of the inactive region to obtain an optical characteristics spectrum of the active region within a minimum perceptible difference for an industry defined standard observer.

Hammond, Scott R.↗

DOE OSTI2023

Visually undistorted thin film electronic devices

Hammond, Scott R.↗

DOE OSTI2024

Visually undistorted thin film electronic devices

Hammond, Scott R.↗

DOE OSTI2020

The Hubble Space Telescope PanCET Program: An Optical to Infrared Transmission Spectrum of HAT-P-32Ab

We present a 0.3−5 μm transmission spectrum of the hot Jupiter HAT-P-32Ab observed with the Space Telescope Imaging Spectrograph and Wide Field Camera 3 instruments mounted on the Hubble Space Telescope, combined with Spitzer Infrared Array Camera photometry. The spectrum is composed of 51 spectrophotometric bins with widths ranging between 150 and 400 Å, measured to a median precision of 215 ppm. Comparisons of the observed transmission spectrum to a grid of 1D radiative-convective equilibrium models indicate the presence of clouds/hazes, consistent with previous transit observations and secondary eclipse measurements. To provide more robust constraints on the planet’s atmospheric properties, we perform the first full optical to infrared retrieval analysis for this planet. The retrieved spectrum is consistent with a limb temperature of 1248{sub −92}{sup +92} K, a thick cloud deck, enhanced Rayleigh scattering, and ∼10× solar H{sub 2}O abundance. We find log(Z/Z {sub ⊙}) = 2.41{sub −0.07}{sup +0.06}, and compare this measurement with the mass–metallicity relation derived for the solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

In-plane and out-of-plane optical response of the nodal-line semimetals ZrGeS and ZrGeSe

Polarization-dependent reflectivity measurements were carried out over a broad frequency range on single-crystalline ZrGeSe and ZrGeS compounds, which are closely related to the prototype nodal-line semimetal ZrSiS. These measurements revealed the strongly anisotropic character of both ZrGeSe and ZrGeS, with a reduced plasma frequency for the out-of-plane direction E∥c as compared with the in-plane direction E ∥ ab. For E ∥ ab, the optical conductivity spectrum consists of two Drude terms followed by a shoulder or plateaulike behavior and a distinct U shape at higher energies, while for E ∥ c, one Drude term is followed by a peaklike behavior, and the U shape of the profile is less developed. Under external pressure, two prominent excitations appear in the out-of-plane optical conductivity spectrum of ZrGeSe, whose frequency position and oscillator strength show a weak anomaly at ~3 GPa. Overall, the pressure-induced changes in the profile of the E∥c conductivity spectrum are much enhanced >~3 GPa. We compare our results to those recently reported for ZrSiS in a quantitative manner.

36 MATERIALS SCIENCE↗

DOE OSTI2021

HST PanCET Program: A Complete Near-UV to Infrared Transmission Spectrum for the Hot Jupiter WASP-79b

We present a new optical transmission spectrum of the hot Jupiter WASP-79b. We observed three transits with the STIS instrument mounted on the Hubble Space Telescope (HST), spanning 0.3–1.0 μm. Combining these transits with previous observations, we construct a complete 0.3–5.0 μm transmission spectrum of WASP-79b. Both HST and ground-based observations show decreasing transit depths toward blue wavelengths, contrary to expectations from Rayleigh scattering or hazes. We infer atmospheric and stellar properties from the full near-UV to infrared transmission spectrum of WASP-79b using three independent retrieval codes, all of which yield consistent results. Our retrievals confirm previous detections of H{sub 2}O (at 4.0σ confidence) while providing moderate evidence of H{sup -} bound–free opacity (3.3σ) and strong evidence of stellar contamination from unocculted faculae (4.7σ). The retrieved H{sub 2}O abundance (~1%) suggests a superstellar atmospheric metallicity, though stellar or substellar abundances remain consistent with present observations (O/H = 0.3–34× stellar). All three retrieval codes obtain a precise H{sup -} abundance constraint: log(X{sub H{sup -}}) ≈ -8.0 ± 0.7. The potential presence of H{sup -} suggests that James Webb Space Telescope observations may be sensitive to ionic chemistry in the atmosphere of WASP-79b. The inferred faculae are ~500 K hotter than the stellar photosphere, covering ~15% of the stellar surface. Our analysis underscores the importance of observing UV–optical transmission spectra in order to disentangle the influence of unocculted stellar heterogeneities from planetary transmission spectra.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Electrochemical and Optical Spectroscopic Probing of Transition–Sized Au 130 (SR) 50 Nanoclusters

Ultrasmall metal nanoclusters (NCs) exhibit a quantized conduction band, hence, a distinct HOMO-LUMO gap (E g ). Such a quantized electronic structure gives rise to multiple discrete peaks in the optical absorption spectrum of the NCs. As the size grows to 130 gold atoms (Au 130 protected by ligands), electrical charging and optical behaviors seem to show certain metal-like features (hence, transition-sizes). To probe such behaviors, especially the potential ligand effect, we have devised the synthesis of Au 130 NCs protected by phenylethanethiolate and naphthalenethiolate, respectively, with the former having a nonconjugated separation between the aromatic molecular group and the metal core while the latter being in direct bonding. A careful comparison of these two Au 130 nanoclusters with the earlier reported analogues is carried out, including the structurally characterized Au 130 (pMBT) 50 and the aqueous counterpart. While all of these nanoclusters possess the same 80 free electron counts in the core, some notable differences in electrochemical and optical properties are found, which are attributed to the ligand effects. The obtained insights may stimulate further interest in the transition-sized nanoclusters and also promote their applications in optics, energy conversion, and biomedicine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Young but fading radio sources: searching for remnants among compact steep-spectrum radio sources

The incidence of young but fading radio sources provides important information on the life cycle of radio emission in radio-loud active galactic nuclei. Despite its importance for constraining the models of radio source evolution, there are no systematic studies of remnants in complete samples of young radio sources. We report results of the study of 18 compact steep-spectrum (CSS) radio sources, selected from the statistically complete B3-VLA (Very Large Array) CSS sample, characterized by a steep optically thin spectrum (α ≥ 1.0) and no core detection in earlier studies. Our deep multifrequency VLA, pc-scale Very Long Baseline Array, and enhanced Multi Element Remotely Linked Interferometer Network (e-MERLIN) observations allowed us to locate the core component in 10 objects. In three CSS sources, there is no clear evidence of present-time active regions, suggesting that they are likely in a remnant phase. Among sources with core detection, we find three objects that have no clear active regions (hotspots) at the edges of the radio structure, suggesting that the radio emission may have just restarted. Our results support a power-law distribution of the source ages, although the poor statistics prevents us from setting solid constraints on the percentage of remnants and restarted sources in subpopulations of radio sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs 2 AgBiBr 6 , using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Stochastically Realized Observables for Excitonic Molecular Aggregates

In this work, we show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and disordered Frenkel Hamiltonian, which scales approximately as $\mathcal{O}$($N$ 3 ) for $N$ dye molecules. Our approach scales much more efficiently as $\mathcal{O}$($N$ log($N$)), enabling quick study of systems with a million of coupled molecules on the micrometer size scale. We calculate several important experimental observables, including the optical absorption spectrum and density of states, and develop a stochastic formalism for the participation ratio. Quantitative agreement with traditional matrix diagonalization methods is demonstrated for both small- and intermediate-size systems. The stochastic methodology enables the study of the effects of spatial-correlation in site energies on the optical signatures of large 2D aggregates. Our results demonstrate that stochastic methods present a path forward for screening structural parameters and validating experiments and theoretical predictions in large excitonic aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗

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 OSTI2023

Spin-polarization anisotropy controlled by bending in tungsten diselenide nanoribbons and tunable excitonic states

A WSe 2 monolayer shows many interesting properties due to its spin-orbit coupling induced spin splitting in bands around the Fermi level and the spin-valley configuration. The orientation of the spin polarization in the relevant bands is crucial for the nature of exciton states and the optical valley selectivity. In this work, we studied the WSe 2 nanoribbons under different mechanical bending curvatures and electron/hole doping with density functional theory and their optical absorption and excitonic states with many-body perturbation GW and BSE (Bethe-Salpeter equation) methods. We found that the WSe 2 nanoribbons can exhibit an enhanced SOC effect and a spatially varying spin polarization in bands around the Fermi level under bending. The spin-polarization can show an anisotropy (or asymmetry) in those nearly degenerate bands, leading to a controllable magnetism via bending and electron/hole doping to the nanoribbons, suggesting a potential application in compact and controllable magnetic nanodevices and spintronics. The optical absorption spectrum of the nanoribbon presents a large tunability with bending within the near infrared region of about 0.4 to 1.5 eV, showing an enhanced absorption at a large bending condition. Finally, the exciton states generally show mixed or various spin configuration in the electron and hole pairs that are controlled by bending, potentially useful for applications in spin-based quantum information processes.

36 MATERIALS SCIENCE↗