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DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗

DOE OSTI2026

Binary pseudo-random array standard for extreme ultraviolet lithography tool characterization

Extreme ultraviolet (EUV) imaging tools play a crucial role in EUV lithography. Achieving high accuracy in EUV metrology is essential for advanced semiconductor manufacturing. A thorough characterization of the instrumentation in use is required. Binary pseudo-random arrays (BPRAs) are an established standard for calibrating and characterizing optical instruments in the frequency domain. Here, we expand the BPRA standard to applications in EUV imaging. To extend the technology to the EUV spectral range, a high-resolution BPRA target with the smallest feature size of 40 nm is developed. The EUV BPRA target establishes an in situ and portable calibration and alignment standard for EUV imaging. The target is patterned by means of electron-beam lithography, using a nickel absorber with a thickness of 39 nm. The substrate is a 4″ silicon wafer with a molybdenum/silicon multilayer coating. To demonstrate the efficacy of the target and develop the instrument calibration protocol, the target is imaged on the Sharp Hyper-NA Actinic Reticle Review Project EUV mask microscope. Power spectral density (PSD) data are presented. The characteristics of the imaging system are imprinted on the PSD. The modulation transfer function is extracted from the PSD data. A partially coherent imaging model is used as a reference to the experimental results.

BPRA↗

DOE OSTI2025

Characterization of the degradation of gamma-irradiated elastomers using Raman spectroscopy

This report presents key findings from Raman spectroscopic analysis of gamma-irradiated rubber samples extracted from a laminated lead-damped rubber (LDR) seismic isolation device. The samples were exposed to gamma radiation from a 60Co source in a Foss Therapy Services gamma irradiator, reaching absorbed doses up to 1600 kGy. A distinct threshold near 400 kGy was identified, beyond which significant spectral changes were observed. Two Raman peaks - at approximately 425 cm-1 and 2440 cm-1 - were tracked as a function of dose using Gaussian fitting. The 425 cm-1 peak, attributed to sulfur–sulfur (S–S) bond stretching (resulting from vulcanization of the rubber), exhibited a dose-dependent upshift, indicating radiation-induced crosslinking within the sulfur-based polymer network. Conversely, the 2440 cm-1 peak, likely associated with vibrational modes of additives or impurities, showed a downward shift with increasing dose, suggesting chain scission and degradation of non-rubber constituents. These results provide first-of-a-kind insights into the microstructural evolution of elastomers under high-dose gamma irradiation and establish a preliminary dose threshold for significant degradation. Future work will incorporate multi-modal characterization—including Fourier Transform Infrared (FTIR) spectroscopy, scanning electrom microscopy (SEM) of the rubber surface morphology, thermogravimetric analysis (TGA) to determine changes in thermal stability, and mechanical testing—to correlate molecular-level changes with macroscopic performance of these elastomers as damping media in seismic isolation devices. These findings are expected to provide regulatory guidance and design criteria for qualifying low-damping rubber seismic isolators in advanced nuclear reactor applications.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗

DOE OSTI2026

Analytical workflow dependence of experimental observables for uranium chemistries

In this work, we investigated how the sequencing of laboratory analytical methods used for chemical and morphological characterization influences analytical findings for particulate materials relevant to the nuclear fuel cycle, including UO2, U3O8, studtite (UO2O2·4H2O), and β-UO3, in the context of nuclear forensic analysis. Particles of each chemistry obtained from consistent production batches were exposed to Raman spectroscopy and scanning electron microscopy in varying orders to elucidate how the order in which the techniques are applied influences morphological and chemical observations as a function of particle size. The results indicate that particles from all four chemistries exposed to high-resolution electron imaging before Raman spectral analysis demonstrate optical vibrational spectral changes that reduce accurate interpretation of the underlying chemistry via Raman spectral analysis. We hypothesize that these changes are due to the thermal load of the electron beam imparted to the sample being unable to be dissipated by materials with poor thermal conduction properties. Results from this study will aid in determining best practices for forensic analysis procedures to reduce uncertainty in chemical determination of unknown particulate samples.

Manns, Rebecca [University of Nevada, Las Vegas]↗

DOE OSTI2025

Paired Neural Network for Matching Experimental and Predicted Infrared Spectra

Here, we present a novel machine learning (ML)-based scoring technique for determining the similarity between experimental and predicted infrared (IR) spectra for identification purposes. IR spectroscopy is a powerful technique used to identify the molecular structure and composition of a sample by measuring the unique vibrational frequency pattern of the molecule’s functional groups. Molecular identifications are often made by comparing experimental and reference spectra. However, the limited number of reference spectra available in spectral libraries can confound the identification process. Alternative identification procedures rely on in silico techniques to simulate spectra for a wide range of molecules. However, scoring spectral similarity between an experimental query and computationally predicted reference remains a significant challenge. Our proposed ML-based scoring technique overcomes these barriers by accurately and efficiently determining spectral similarity.

Neural Network↗

DOE OSTI2024

The Simons Observatory: Combining cross-spectral foreground cleaning with multitracer B -mode delensing for improved constraints on inflation

The Simons Observatory (SO), due to start full science operations in early 2025, aims to set tight constraints on inflationary physics by inferring the tensor-to-scalar ratio r from measurements of cosmic microwave background (CMB) polarization B-modes. Its nominal design including three small-aperture telescopes (SATs) targets a precision σ⁡(r = 0) ≤ 0.003 without delensing. Achieving this goal and further reducing uncertainties requires a thorough understanding and mitigation of other large-scale B-mode sources such as Galactic foregrounds and weak gravitational lensing. We present an analysis pipeline aiming to estimate r by including delensing within a cross-spectral likelihood, and demonstrate it for the first time on SO-like simulations accounting for various levels of foreground complexity, inhomogeneous noise and partial sky coverage. As introduced in an earlier SO delensing paper, lensing B-modes are synthesized using internal CMB lensing reconstructions as well as Planck-like cosmic infrared background maps and LSST-like galaxy density maps. We then extend SO’s power-spectrum-based foreground-cleaning algorithm to include all auto- and cross-spectra between the lensing template and the SAT B-modes in the likelihood function. This allows us to constrain r and the parameters of our foreground model simultaneously. Within this framework, we demonstrate the equivalence of map-based and cross-spectral delensing and use it to motivate an optimized pixel-weighting scheme for power spectrum estimation. We start by validating our pipeline in the simplistic case of uniform foreground spectral energy distributions. In the absence of primordial B-modes, we find that the 1⁢σ statistical uncertainty on r, σ⁡(r), decreases by 37% as a result of delensing. Tensor modes at the level of r = 0.01 are successfully detected by our pipeline. Even when using more realistic foreground models including spatial variations in the dust and synchrotron spectral properties, we obtain unbiased estimates of r both with and without delensing by employing the moment-expansion method. In this case, uncertainties are increased due to the higher number of model parameters, and delensing-related improvements range between 27% and 31%. These results constitute the first realistic assessment of the delensing performance at SO’s nominal sensitivity level.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Results from a multi-laboratory ocean metaproteomic intercomparison: effects of LC-MS acquisition and data analysis procedures

Metaproteomics is an increasingly popular methodology that provides information regarding the metabolic functions of specific microbial taxa and has potential for contributing to ocean ecology and biogeochemical studies. A blinded multi-laboratory intercomparison was conducted to assess comparability and reproducibility of taxonomic and functional results and their sensitivity to methodological variables. Euphotic zone samples from the Bermuda Atlantic Time-series Study (BATS) in the North Atlantic Ocean collected by in situ pumps and the autonomous underwater vehicle (AUV) Clio were distributed with a paired metagenome, and one-dimensional (1D) liquid chromatographic data-dependent acquisition mass spectrometry analysis was stipulated. Analysis of mass spectra from seven laboratories through a common bioinformatic pipeline identified a shared set of 1056 proteins from 1395 shared peptide constituents. Quantitative analyses showed good reproducibility: pairwise regressions of spectral counts between laboratories yielded R 2 values averaged 0.62±0.11, and a Sørensen similarity analysis of the top 1000 proteins revealed 70 %–80 % similarity between laboratory groups. Taxonomic and functional assignments showed good coherence between technical replicates and different laboratories. A bioinformatic intercomparison study, involving 10 laboratories using eight software packages, successfully identified thousands of peptides within the complex metaproteomic datasets, demonstrating the utility of these software tools for ocean metaproteomic research. Lessons learned and potential improvements in methods were described. Future efforts could examine reproducibility in deeper metaproteomes, examine accuracy in targeted absolute quantitation analyses, and develop standards for data output formats to improve data interoperability. Together, these results demonstrate the reproducibility of metaproteomic analyses and their suitability for microbial oceanography research, including integration into global-scale ocean surveys and ocean biogeochemical models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Linear Dichroism of the Optical Properties of SnS and SnSe Van der Waals Crystals

Abstract Tin monochalcogenides SnS and SnSe, belonging to a family of Van der Waals crystals isoelectronic to black phosphorus, are known as environmentally friendly materials promising for thermoelectric conversion applications. However, they exhibit other desired functionalities, such as intrinsic linear dichroism of the optical and electronic properties originating from strongly anisotropic orthorhombic crystal structures. This property makes them perfect candidates for polarization‐sensitive photodetectors working in near‐infrared spectral range. A comprehensive study of the SnS and SnSe crystals is presented, performed by means of optical spectroscopy and photoemission spectroscopy, supported by ab initio calculations. The studies reveal the high sensitivity of the optical response of both materials to the incident light polarization, which is interpreted in terms of the electronic band dispersion and orbital composition of the electronic bands, dictating the selection rules. From the photoemission investigation the ionization potential, electron affinity and work function are determined, which are parameters crucial for the design of devices based on semiconductor heterostructures.

Chemistry↗

DOE OSTI2024

Origin of light-induced metastability in ZrTe 5

Here we study the nonequilibrium electronic structure of a model Dirac semimetal ZrTe 5 by using time-and-angle resolved photoemission spectroscopy and density functional theory–based electron and phonon calculations. By measuring the electronic dispersion near the Γ point at time delays up to 10 picoseconds, we discovered that the band spectral weight does not recover during the measured temporal window, revealing the existence of a light-induced metastable state in the electronic structure of this material. Our calculations find that the photoexcited A 1⁢g phonon mode leads to a band renormalization that both supports our experimental observations at the zone center and predicts changes to the band structure outside of our experimental window, ultimately showing the evolution from a direct to an indirect gap semimetal; such band renormalization dramatically reduces the electron-hole recombination rate giving rise to the metastability in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗

DOE OSTI2025

An experimental and computational investigation of the structure and spectroscopic signatures of α -UO 3

α-UO 3 is a common intermediate compound found in the nuclear fuel cycle, yet the exact crystal structure of this material has long been debated. Inconsistent computational and experimental data in previous works has led to varying conclusions between authors. Furthermore, to ensure the validity of our results in this work, the structural and spectroscopic signatures of pure phase α-UO 3 are investigated using powder X-ray diffraction and optical vibrational spectroscopy (infrared and Raman). Rietveld refinement of powder X-ray diffraction data on pure phase α-UO 3 collected in this work allows us to propose an alteration to the currently accepted C2mm structure (a = 3.9705 Å, b = 6.8553 Å, c = 4.15955 Å, α = β = γ = 90°) for α-UO 3 with no uranyl [UO 2 2+ ] bonds. Raman spectra collected using two excitation wavelengths (two instruments using 532 nm and one 785 nm) are presented, and differences with recently published results are discussed. Infrared spectra from two instruments used here agree well with recently published results, but the spectral range encompassed in our data extends past what has been reported with modern techniques. Additionally, we provide tentative vibrational mode assignments based on density functional perturbation theory calculations and resulting phonon eigenvector visualizations. Unexpected features in the optical vibrational spectra of α-UO 3 are explained by unique features in the structure we present.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Metasurfaces with Multipolar Resonances and Enhanced Light–Matter Interaction

Metasurfaces, composed of engineered nanoantennas, enable unprecedented control over electromagnetic waves by leveraging multipolar resonances to tailor light–matter interactions. This review explores key physical mechanisms that govern their optical properties, including the role of multipolar resonances in shaping metasurface responses, the emergence of bound states in the continuum (BICs) that support high-quality factor modes, and the Purcell effect, which enhances spontaneous emission rates at the nanoscale. These effects collectively underpin the design of advanced photonic devices with tailored spectral, angular, and polarization-dependent properties. This review discusses recent advances in metasurfaces and applications based on them, highlighting research that employs full-wave numerical simulations, analytical and semi-analytic techniques, multipolar decomposition, nanofabrication, and experimental characterization to explore the interplay of multipolar resonances, bound and quasi-bound states, and enhanced light–matter interactions. A particular focus is given to metasurface-enhanced photodetectors, where structured nanoantennas improve light absorption, spectral selectivity, and quantum efficiency. By integrating metasurfaces with conventional photodetector architectures, it is possible to enhance responsivity, engineer photocarrier generation rates, and even enable functionalities such as polarization-sensitive detection. The interplay between multipolar resonances, BICs, and emission control mechanisms provides a unified framework for designing next-generation optoelectronic devices. This review consolidates recent progress in these areas, emphasizing the potential of metasurface-based approaches for high-performance sensing, imaging, and energy-harvesting applications.

Kerker effect↗

DOE OSTI2024

Gravitational waves from binary neutron star mergers with a spectral equation of state

In numerical simulations of binary neutron star systems, the equation of state of the dense neutron star matter is an important factor in determining both the physical realism and the numerical accuracy of the simulations. Some equations of state used in simulations are C 2 or smoother in the pressure/density relationship function, such as a polytropic equation of state, but may not have the flexibility to model stars or remnants of different masses while keeping their radii within known astrophysical constraints. Other equations of state, such as tabular or piece-wise polytropic, may be flexible enough to model additional physics and multiple stars' masses and radii within known constraints, but are not as smooth, resulting in additional numerical error. We will study in this paper a recently developed family of equation of state, using a spectral expansion with sufficient free parameters to allow for a larger flexibility than current polytropic equations of state, and with sufficient smoothness to reduce numerical errors compared to tabulated or piece-wise polytropic equations of state. We perform simulations at three mass ratios with a common chirp mass, using two distinct spectral equations of state, and at multiple numerical resolutions. We evaluate the gravitational waves produced from these simulations, comparing the phase error between resolutions and equations of state, as well as with respect to analytical models. From our simulations we estimate that the phase difference at merger for binaries with a dimensionless weighted tidal deformability difference greater than Δ$\tilde{Λ}$=55 can be captured by the SpEC code for these equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Improving Spectral Resolution from Real-time Evolution for Correlated Systems

Abstract The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In this work, we propose a computationally cheap, linear autoregressive machine learning-based framework to extend short-time and short-distance results over a wider range. We use the proposed method to extend the lesser Green’s function for both the Hubbard model and the much more computationally challenging Hubbard-extended Holstein model. This technique significantly improves both the frequency and momentum resolution of the single-particle removal spectrum $${\mathcal{A}}(k,\omega )$$ A ( k , ω ) , allowing the observation of otherwise obscured spectral features due to electron-phonon coupling.

Tang, Ta↗

DOE OSTI2026

Pursuing Heteroleptic Ligand Design Principles for Photoactive Fe Complexes with Ultrafast X-ray Emission and Variable-Temperature Optical Spectroscopies

Understanding the key parameters that govern the photophysical and photochemical properties of transition metal complexes is essential for the development of efficient photosensitizers for photocatalytic applications. Achieving this objective necessitates clear and detailed investigations of their electronic excited states, for which time-resolved metal Kβ X-ray emission spectroscopy (XES) has proven highly effective. Here, we present a time-resolved Fe Kβ XES study of a heteroleptic Fe(II) polypyridyl carbene complex, [Fe(phen) 2 (C 4 H 10 N 4 )] 2+ (1; phen = 1,10-phenanthroline), utilizing both the valence-to-core and Kβ mainline spectral regions, complemented by variable-temperature transient optical absorption (VT-TA) spectroscopy. Detailed analysis of the time-resolved Kβ XES data, supported by density functional theory (DFT) calculations and an Eyring analysis of the VT-TA data, reveals parallel excited state relaxation dynamics that support an assignment of the long-lived excited state to a triplet metal-centered state. Placing these results in the context of prior studies of heteroleptic Fe(II) polypyridyl cyanide complexes motivated a series of DFT calculations to investigate the effects of ligand structural flexibility and arrangement. These calculations reinforce the experimentally derived conclusion that constraining structural flexibility with multidentate ligands significantly impacts the excited state relaxation dynamics. Furthermore, our study emphasizes that the arrangement of strong field ligands in heteroleptic complexes substantially affects the energy of Jahn–Teller active triplet metal-centered states in low-spin d 6 metal complexes. Together, these findings provide synthetic design principles for extending metal-to-ligand charge transfer excited state lifetimes of heteroleptic Fe complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Unveiling Hidden Lyman Alpha Emitters in the DESI DR1 Data

We present an automatic method based on machine-learning convolutional neural network (CNN) architecture to detect Lyman alpha emitters (LAE) hidden in the Data Release 1 spectroscopic dataset of the Dark Energy Spectroscopic Instrument (DESI). Those LAEs mostly have incorrect redshift estimations because the current DESI pipeline is not designed to detect and measure the redshifts of galaxies at $z>2$. To uncover those sources, we first visually inspect thousands of DESI spectra and construct a sample, consisting of both LAEs and non-LAEs, for training and testing the CNN-based model to (1) detect LAEs in DESI spectra and (2) determine their Ly$Î±$ redshifts. The final model yields $95.2\%$ purity and $95.9\%$ completeness for detecting LAEs. We apply this model to approximately $2\times10^{6}$ spectra of sources targeted as emission-line galaxies and detect 19,685 LAEs from $z\sim2$ to $3.5$ within 12 minutes with a single GPU, illustrating the high efficiency of this model for identifying LAEs. The detected LAEs are mostly at the bright end of the luminosity function with Ly$Î±$ luminosity $L_{\rm LyÎ±} \gtrsim 10^{43}$ erg/s. The high signal-to-noise composite spectrum of the detected LAEs further shows various spectral features, including P-Cygni profiles of metal lines and MgII emission lines, possible indicators of Lyman continuum escape fraction, revealing the rich astrophysical information in this LAE sample. Finally, this sample can be used to train and validate the pipelines for redshift determination of LAEs for the preparation of the DESI-II survey.

Chan, Jui-Kuan [Taiwan, Natl. Taiwan U.] (ORCID:00↗

DOE OSTI2025

Shaping dark photon spectral distortions

The cosmic microwave background (CMB) spectrum is an extraordinary tool for exploring physics beyond the Standard Model. The exquisite precision of its measurement makes it particularly sensitive to small effects caused by hidden sector interactions. In particular, CMB spectral distortions can unveil the existence of dark photons which are kinetically coupled to the standard photon. In this work, we use the COBE-FIRAS dataset to derive accurate and robust limits on photon-to-dark-photon oscillations for a large range of dark photon masses, from 10$^{−10}$ to 10$^{−4}$ eV. We consider in detail the redshift dependence of the bounds, computing CMB distortions due to photon injection/removal using a Green’s function method. Our treatment improves on previous results, which had set limits studying energy injection/removal into baryons rather than photon injection/removal, or ignoring the redshift evolution of distortions. The difference between our treatment and previous ones is particularly noticeable in the predicted spectral shape of the distortions, a smoking gun signature for photon-to-dark-photon oscillations. The characterization of the spectral shape is crucial for future CMB missions, which could improve the present sensitivity by orders of magnitude, exploring regions of the dark photon parameter space that are otherwise difficult to access [inline-graphic not available: see fulltext].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗