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DOE OSTI2026

Atomic Alignment in PbS Nanocrystal Superlattices with Compact Inorganic Ligands via Reversible Oriented Attachment of Nanocrystals

Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials with NC self-assembly offering opportunities to enable novel material properties. Here, in this work, we demonstrate that PbS NCs functionalized with strongly negatively charged metal chalcogenide complex (MCC) ligands, such as Sn 2 S 6 4– and AsS 4 3– , can self-assemble into all-inorganic superlattices with both long-range superlattice translational and atomic-lattice orientational order. Structural characterizations reveal that the NCs adopt an unexpected edge-to-edge alignment, and numerical simulation clarifies that orientational order is thermodynamically stabilized by many-body ion correlations originating from the dense electrolyte. Furthermore, we show that the superlattices of Sn 2 S 6 4– -functionalized PbS NCs can be fully disassembled back into the colloidal state, which is highly unusual for orientationally attached superlattices with atomic-lattice alignment. The reversible oriented attachment of NCs, enabling their dynamic assembly and disassembly into effectively single-crystalline superstructures, offers a pathway toward designing reconfigurable materials with adaptive and controllable electronic and optoelectronic properties.

Landau-Ginzburg theory↗

DOE OSTI2025

Water-mediated ion transport in an anion exchange membrane

Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance. In this work, we use two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules are arranged into successive solvation shells, and we explain how that structure influences the dynamics of bromide ion transport processes in polynorbornene-based materials. We find that the transition to the faster transport mechanism occurs when the reorientation of water molecules in the second solvation shell is fast, allowing a robust hydrogen bond network to form. Our findings provide molecular-level insights into AEMs with inherent transport of halide ions, and help pave the way towards a comprehensive understanding of hydroxide ion transport in AEMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Dynamic magneto-chiral instability in photoexcited tellurium

In systems of charged chiral fermions out of equilibrium, an electric current parallel to a magnetic field can generate a dynamic instability that amplifies electromagnetic waves. Whether this mechanism also operates in chiral solid-state systems has remained uncertain. Here we observe signatures of a dynamic magneto-chiral instability in elemental tellurium, a structurally chiral crystal, using time-domain terahertz emission spectroscopy. Under transient photoexcitation in a moderate magnetic field, we observe terahertz radiation with coherent modes that grow in amplitude over time. We present a theoretical model that describes this behaviour based on a dynamic instability of electromagnetic waves interacting with infrared-active oscillators of acceptor states in tellurium, giving rise to an amplifying polariton. These results demonstrate that magneto-chiral instabilities can emerge in solid-state systems and establish a mechanism for terahertz-wave amplification in chiral materials.

42 ENGINEERING↗

DOE OSTI2025

Emergence of heavy-fermion behavior and distorted square nets in partially vacancy-ordered Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5)

Disorders in intermetallic systems belonging to the CeNiSi 2 -family are frequently overlooked. Even compounds presumed to be stoichiometric, such as YFeGe 2 , can be misidentified. Here, in this study, we report a series of Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5) compounds and show, using high-resolution synchrotron X-ray diffraction, that they feature asymmetrical structural distortions in the Fe and Ge sites that lead to a superstructure with partially ordered Fe vacancies and distorted Ge square-net in the triclinic crystal system, space group P[1 with combining macron] with a = 11.4441(3) Å, b = 32.7356(7) Å, c = 11.4456(3) Å, α = 79.6330(10)°, β = 88.3300(10)°, and γ = 79.6350 (10)°. The unit cell is 16 times the conventional orthorhombic cell with the space group Cmcm. We identified the lower and upper limits for Fe in Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5). Our physical property measurements yielded a Sommerfeld coefficient γ = 39.8 mJ mole −1 K −2 , a Kadowaki–Woods ratio of 1.2 × 10 −5 μΩ cm mole 2 K 2 mJ −2 , and a Wilson ratio of 1.83, suggesting heavy fermion behavior in the absence of f electrons, a rather rare case. Furthermore, we observed strong spin frustration and noted findings indicating possible superconductivity associated with the Fe content.

Zhao, Hengdi [Argonne National Laboratory (ANL), A↗

DOE OSTI2025

Microstructural and preliminary optical and microwave characterization of erbium-doped CaMoO 4 thin films

This work explores erbium-doped calcium molybdate (Er:CaMoO4) thin films grown on silicon and yttria stabilized zirconia (YSZ) substrates, as a potential solid state system for C-band (utilizing the ∼1.5 μm Er 3+ 4f–4f transition) quantum emitters for quantum network applications. Through molecular beam epitaxial growth experiments and electron microscopy, X-ray diffraction, and reflection electron diffraction studies, we identify an incorporation limited deposition regime that enables a 1:1 Ca:Mo ratio in the growing film leading to single phase CaMoO 4 formation that can be in situ doped with Er (typically 2–100 ppm). We further show that growth on silicon substrates is single phase but polycrystalline in morphology, while growth on YSZ substrates leads to high-quality epitaxial single crystalline CaMoO 4 films. We perform preliminary optical and microwave characterization on the suspected Y 1 –Z 1 transition of 2 ppm, 200 nm epitaxial Er:CaMoO 4 annealed thin films and extract an optical inhomogeneous linewidth of 9.1(1) GHz, an optical excited state lifetime of 6.7(2) ms, a spectral diffusion-limited homogeneous linewidth of 6.7(4) MHz, and an EPR linewidth of 1.10(2) GHz.

Masiulionis, Ignas [Univ. of Chicago, IL (United S↗

DOE OSTI2025

The Auger Radioisotope Microscope: an instrument for characterization of Auger electron multiplicities and energy distributions

We describe a new instrument, the Argonne Auger Radioisotope Microscope (ARM), capable of characterizing the Auger electron (AE) emission of radionuclides, including candidates relevant in nuclear medicine. Our approach relies on event-by-event ion–electron coincidence, time-of-flight, and spatial readout measurement to determine correlated electron multiplicity and energy distributions of Auger decays. We present a proof-of-principle measurement with the ARM using x-ray photoionization of stable krypton beyond the K-edge and identify a bifurcation in the electron multiplicity distribution depending on the emission of K-LX electrons. Extension of the ARM to the characterization of radioactive sources of AE emissions is enabled by the combination of two recent developments: (1) cryogenic buffer gas beam technology to introduce Auger emitters into the detection region with well-defined initial conditions, and (2) large-area micro-channel plate detectors with multi-hit detection capabilities to simultaneously detect multiple electrons emitted in a single decay.

Auger emitters↗

DOE OSTI2025

Calibrating the absolute magnitude of type Ia supernovae in nearby galaxies using [O II ] and implications for H 0

The present state of cosmology is facing a crisis where there is a fundamental disagreement in measurements of the Hubble constant ($H_{0}$), with significant tension between the early and late Universe methods. Type Ia supernovae (SNe Ia) are important to measuring $H_{0}$ through the astronomical distance ladder. However, there remains potential to better standardize SN Ia light curves by using known dependencies on host galaxy properties after the standard light curve width and colour corrections have been applied to the peak SN Ia luminosities. To explore this, we use the 5-yr photometrically identified SNe Ia sample obtained by the Dark Energy Survey, along with host galaxy spectra obtained by the Australian Dark Energy Survey. Using host galaxy spectroscopy, we find a significant trend with the equivalent width (EW) of the [O II ] $\lambda \lambda$ 3727, 29 doublet, a proxy for specific star formation rate, and Hubble residuals. We find that the correlation with [O II ] EW is a powerful alternative to the commonly used mass step after initial light-curve corrections. Applying this [O II ] EW correction to 20 SNe Ia in calibrator galaxies observed with WiFeS, we examined the impact on SN Ia absolute magnitudes and $H_{0}$. Our [O II ] EW corrections result in $H_{0}$ values ranging between 73.04 and 73.51 $km$ $s^{-1} \, Mpc^{-1}$, with a combined statistical and systematic uncertainty of $\sim 1.31$ $km$ $s^{-1} \, Mpc^{-1}$. However, even with this additional correction, the impact of host galaxy properties in standardizing SNe Ia appears limited in reducing the current tension ($\sim 5\sigma$) with the cosmic microwave background result for $H_{0}$.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation

Optically active spin defects in solids are promising platforms for quantum technologies. In this work, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical spin-polarization cycle used to address spin defects. Considering the nitrogen-vacancy center in diamond as a case study, we demonstrate that our framework effectively captures electron correlation effects in the calculation of many-body electronic states and their spin-orbit coupling and electron-phonon interactions, while systematically addressing finite-size effects. We validate our predictions by carrying out measurements of fluorescence lifetimes, finding excellent agreement between theory and experiments. The framework presented here provides a versatile and robust tool for exploring the optical cycle of varied spin defects entirely from first principles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Improved Dark Photon Sensitivity from a Superconducting-Radio-Frequency-Cavity Experiment

We report the refined dark-photon exclusion bound from Dark SRF’s pathfinder run. Our new result is driven by improved theoretical modeling of frequency instability in high-quality resonant experiments. Our analysis leads to a constraint that is an order of magnitude stronger than previously reported (corresponding to a signal-to-noise ratio that is 4 orders of magnitude larger). This result represents the world-leading constraint on non-dark-matter dark photons over a wide range of masses below 6 μ⁢eV and translates to the best laboratory-based limit on the photon mass 𝑚 𝛾 < 2.9 × 10 −48 g.

Kalia, Saarik [Univ. of Minnesota, Minneapolis, MN↗

DOE OSTI2026

Throughput Estimation of Data Transport Networks From Digital Twin Measurements

Digital twins of networked infrastructures, known as Virtual Infrastructure Twins (VITs), are increasingly used for software development, pre-deployment testing, and design space exploration. While VITs avoid the costs and potential disruptions associated with experiments on operational networks, their throughput measurements are typically not sufficiently accurate for performance profiling of wide-area networks that they emulate. Here, machine learning (ML) methods are developed to transform these inaccurate VIT network throughput measurements to closely match in peak and overall profile of those from a physical testbed or production network. First, a micro kernel network reflecting a physical network is utilized to collect one-time measurements on a host to support this ML transformation. Then, a generic multi-modal ML method is developed to learn a map that transforms measurements from subsequent VITs on the same host to match past, current and follow-on testbed and cloud networks. ML generalization equations are derived to establish its correctness and probabilistically guarantee its generalization accuracy. Experimental results are presented for a variety of VIT hosts with target testbed and cloud networks; they include a case study of a four-site science ecosystem wherein inaccurate convex VIT measurement profiles are transformed into accurate concave profiles of target networks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Data for Development of Vegetative Oil Sorghum: From Lab-to-Field

Biomass crops engineered to accumulate energy-dense triacylglycerols (TAG or ‘vegetable oils’) in their vegetative tissues have emerged as potential feedstocks to meet the growing demand for renewable diesel and sustainable aviation fuel (SAF). Unlike oil palm and oilseed crops, the current commercial sources of TAG, vegetative tissues, such as leaves and stems, only transiently accumulate TAG. In this report, we used grain (Texas430 or TX430) and sugar-accumulating ‘sweet’ (Ramada) genotypes of sorghum, a high-yielding, environmentally resilient biomass crop, to accumulate TAG in leaves and stems. We initially tested several gene combinations for a ‘push-pull-protect’ strategy. The top TAG-yielding constructs contained five oil transgenes for a sorghum WRINKLED1 transcription factor (‘push’), a Cuphea viscosissima diacylglycerol acyltransferase (DGAT; ‘pull’), a modified sesame oleosin (‘protect’) and two combinations of specialized Cuphea lysophosphatidic acid acyltransferases and medium-chain acyl-acyl carrier protein thioesterases. Though intended to generate oils with medium-chain fatty acids, engineered lines accumulated oleic acid-rich oil to amounts of up to 2.5% DW in leaves and 2.0% DW in stems in the greenhouse, 36-fold and 49-fold increases relative to wild-type (WT) plants, respectively. Under field conditions, the top-performing event accumulated TAG to amount to 5.5% DW in leaves and 3.5% DW in stems, 78-fold and 58-fold increases, respectively, relative to WT TX430. Transcriptomic and fluxomic analyses revealed potential bottlenecks for increased TAG accumulation. Overall, our studies highlight the utility of a lab-to-field pipeline coupled with systems biology studies to deliver high vegetative oil sorghum for SAF and renewable diesel production.

Biofuels↗

DOE OSTI2025

The DECADE cosmic shear project III: validation of analysis pipeline using spatially inhomogeneous data

We present the pipeline for the cosmic shear analysis of the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog consisting of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The catalog derives from a large number of disparate observing programs and is therefore more inhomogeneous across the sky compared to existing lensing surveys. First, we use simulated data-vectors to show the sensitivity of our constraints to different analysis choices in our inference pipeline, including sensitivity to residual systematics. Next we use simulations to validate our covariance modeling for inhomogeneous datasets. Finally, we show that our choices in the end-to-end cosmic shear pipeline are robust against inhomogeneities in the survey, by extracting relative shifts in the cosmology constraints across different subsets of the footprint/catalog and showing they are all consistent within 1σ to 2σ. This is done for forty-six subsets of the data and is carried out in a fully consistent manner: for each subset of the data, we re-derive the photometric redshift estimates, shear calibrations, survey transfer functions, the data vector, measurement covariance, and finally, the cosmological constraints. Our results show that existing analysis methods for weak lensing cosmology can be fairly resilient towards inhomogeneous datasets. This also motivates exploring a wider range of image data for pursuing such cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Ultra‐Flexible Pixelated Perovskite Photodetectors Enabled by Honeycomb Polymer Grids for High‐Resolution Imaging

Abstract A nature‐inspired fabrication method based on a photolithography‐free flexible polymer grid is reported for high‐resolution pixelation of perovskite photodiode arrays with exceptional mechanical ductility and a morphology resembling that of natural compound eyes. The resulting pixelated perovskite photosensitive layer has a ≈1 µm pixel size with 2000 Pixels per inch (PPI) resolution when fully assembled as a photodetector array, delivering a detectivity of >10 13 Jones while providing cross‐talk free imaging. Using a polymer grid effectively releases stress on the perovskite platform, greatly increasing the mechanical agility of the otherwise brittle perovskite film. This novel fabrication methodology and device design offer new possibilities for applications in robotics, biomedical imaging, and virtual and augmented reality.

Zheng, Ding [Department of Chemistry and the Mater↗

DOE OSTI2026

Solvation-guided inhibition of manganese dissolution of lithium- and manganese- rich cathode via cyclic carbonate molecular engineering

Lithium and manganese-rich (LMR) layered oxides represent a leading class of high-energy cathode materials, but their practical realization is fundamentally limited by severe manganese (Mn) dissolution, a process that triggers structural degradation and rapid capacity fade. While mitigation efforts have predominantly focused on interfacial engineering, the intrinsic contribution of bulk electrolyte solvation to this degradation pathway remains largely unexplored, primarily due to the difficulty of deconvolving its effects from concurrent cathode-electrolyte interphase (CEI) formation. Here, we report an experimental design to isolate the role of solvation. We systematically varied the electrolyte solvent solvation power by substituting the strongly coordinating ethylene carbonate (EC) with its weaker coordinating fluorinated derivatives, fluoroethylene carbonate (FEC) and trans-4,5-Difluoro-1,3-dioxolan-2-one (DFEC), while maintaining a consistent interfacial chemistry. Remarkably, the electrolyte formulated with the weakest solvent, DFEC, exhibits superior cycling stability, suppressing Mn dissolution by up to 63% relative to the conventional EC-based system. Post-mortem analysis unequivocally attributes this performance enhancement to the preservation of the LMR cathode's structural integrity, a direct consequence of mitigated Mn dissolution. This work provides conclusive evidence that modulating bulk electrolyte solvation is a potent and direct strategy for stabilizing LMR cathodes, establishing a vital design principle for next-generation battery systems.

25 ENERGY STORAGE↗

DOE OSTI2025

Hong-Ou-Mandel interference with a coexisting clock using transceivers for synchronization over deployed fiber

Interference between independently generated photons is a key step towards distributing entanglement over long distances, but it requires synchronization between the distantly-located photon sources. Synchronizing the clocks of such photon sources using coexisting two-way classical optical communications over the same fiber that transports the quantum photonic signals is a promising approach for achieving photon-photon interference over long distances, enabling entanglement distribution for quantum networking using the deployed fiber infrastructure. Here, we demonstrate photon-photon interference by observing the Hong-Ou-Mandel dip between two distantly-located sources: a weak coherent-state source obtained by attenuating the output of a laser and a heralded single-photon source. We achieve a maximum dip visibility of 0.58 +/- 0.04 when the two sources are connected via 4.3 km of deployed fiber. Dip visibilities > 0.5 are nonclassical and a first step towards achieving teleportation over the deployed fiber infrastructure. In our experiment, the classical optical communication is achieved with - 21 dBm of optical signal launch power, which is used to synchronize the clocks in the two independent, distantly-located photon sources. The impact of spontaneous Raman scattering from the classical optical signals is mitigated by appropriate choice of the quantum- and classical-channel wavelengths. All equipment used in our experiment (the photon sources and the synchronization setup) is commercially available. Finally, our experiment represents a scalable approach to enabling practical quantum networking with commercial equipment and coexistence with classical communications in optical fiber.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

Here, the design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure–property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and time-consuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the on-demand synthesis of electronic polymers that achieves the desired electrochromic functionality with high accuracy and efficiency. Our approach leverages large language model-assisted data mining, a physics-informed copolymer machine learning model, and an AI-driven autonomous robotic workflow in the Polybot lab. Within 72 h, Polybot autonomously synthesized electrochromic polymers (ECPs) with targeted, previously-unreported color values, including green polymers with specific absorption profiles, precisely fine-tuning copolymer structures with a 5% step size in comonomer composition within a three-monomer system. A publicly accessible ECP informatics database has also been created to foster knowledge exchange.

AI-driven Robotic Lab↗

DOE OSTI2025

Spin Glass Behavior and Giant Magnetoresistance via Aliovalent Fe/Ni Alloying in Amorphous Tetrathiafulvalene-Tetrathiolate Coordination Polymers

The discovery of materials with programmable combinations of charge transport and magnetic properties is a major goal in synthetic chemistry. Molecular materials, such as coordination polymers (CPs), are emerging candidates in this field due to their synthetic modularity. While there are many conductive or magnetic CPs, single-component examples with both properties are still emerging. Here, in this work, we demonstrate how alloying paramagnetic Fe(III) centers into a highly conductive Ni-based CP results in novel amorphous materials with high conductivity and giant magnetoresistance. Aliovalent doping with paramagnetic Fe centers engenders spin-glass transitions, while Ni and the strong π-stacking interactions of tetrathiafulvalene-2,3,6,7-tetrathiolate (TTFtt) ligands support conductivity. Ni 0.69 Fe 0.31 TTFtt has σ ≈ 200 S/cm and a 1.8 K magnetoresistance of −52% at 5 T, among the largest for any coordination solid. This work demonstrates not only how magnetic properties can be rationally incorporated into conductive CPs, but also an unexpected potential for amorphous materials in spintronic applications.

amorphous materials↗

DOE OSTI2026

Structural Heterogeneity in Medium-Entropy AgMnSbPbTe 4 for Glassy Thermal Transport and High Thermoelectric Performance

Medium-entropy semiconductors represent a unique category of entropy-engineered materials. They possess a considerable level of randomness in atomic mixing, although this is not sufficient to conclusively achieve single-phase structure stabilization, in contrast to high-entropy materials. This introduces strong competition between the formation of different phases, which can potentially lead to structural heterogeneity. Here, in this work, we uncover endotaxial nanoprecipitates in the microscopically identified homogeneous medium-entropy semiconductor AgMnSbPbTe 4 . These nanoprecipitates initially crystallize in a cubic phase $(Fm\bar{3}m)$ within kinetically stabilized AgMnSbPbTe 4 , subsequently evolving into a thermodynamically stable monoclinic phase $(P2_1/c)$ during thermal annealing while maintaining an endotaxial relationship with the matrix lattice. This nanophase segregation and the resultant lattice mismatch at interfaces introduce strain fluctuations up to 5% at intervals of 20 nm across the entire microstructure. Within the matrix phase, atomic displacement of up to 23 pm was observed. This structural heterogeneity results in glass-like thermal transport behavior, achieving an ultralow lattice thermal conductivity κ L = 0.312 Wm –1 K –1 at 800 K, which is in accordance with the amorphous limit predicted by the Cahill model. The synergy of band convergence effect and well-maintained carrier mobility leads to a maximum ZT of 1.72 at 800 K and an average ZT avg of 1.02 over the temperature range of 300–825 K. This study highlights that the underexplored structural heterogeneity in medium-entropy semiconductors can potentially yield beneficial phenomena, such as the phonon-glass electron-crystal transport behavior in this case, which holds promise for advancing thermoelectric applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗