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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Study of Key 57 Ni ⁢(𝑝,𝛾)⁢ 58 Cu Resonances to Understand 44 Ti Nucleosynthesis in Supernovae

An important validation of nucleosynthesis models of core-collapse supernovae is the comparison of radioisotope predictions to abundances inferred from observations of 𝛾 rays emitted in remnants. One such isotope, 44 Ti, is especially sensitive to the 57 Ni ⁢(𝑝,𝛾)⁢ 58 Cu reaction rate. Despite this importance, no experimentally constrained rate exists for this reaction. It is thus crucial to determine this rate. GRETINA ORRUBA: Dual Detectors for Experimental Structure Studies (GODDESS) was used along with the first use of the Enge split-pole spectrograph at Notre Dame to measure structure properties of 58 Cu via the 58 Ni ⁢( 3 He,𝑡)⁢ 58 Cu reaction. Here, the combined analysis of these complementary data sets allows for precise determination of 58 Cu level energies, and spins are constrained from analysis of the 𝛾-ray decay. 44 Ti yields were found to change by over 25% compared to previous estimates in model calculations using the new experimentally constrained reaction rate.

energy levels↗
DOE OSTI2025

Structure–Property Linkage in Alloys Using Graph Neural Network and Explainable Artificial Intelligence

Deep learning tools have recently shown significant potential for accelerating the prediction of microstructure–property linkage in materials. While deep neural networks like convolution neural networks (CNNs) can extract physics information from 3D microstructure images, they often require a large network architecture and substantial training time. In this research, we trained a graph neural network (GNN) using phase field generated microstructures of Ni-Al alloys to predict the evolution of mechanical properties. We found that a single GNN is capable of accurately predicting the strengthening of Ni-Al alloys with microstructures of varying sizes and dimensions, which cannot otherwise be done with a CNN. Additionally, GNN requires significantly less GPU utilization than CNN and offers more interpretable explanation of predictions using saliency analysis as features are manually defined in the graph. We also utilize explainable artificial intelligence tool Bayesian Inference to determine the coefficients in the power law equation that governs coarsening of precipitates. Overall, our work demonstrates the ability of the GNN to accurately and efficiently extract relevant information from material microstructures without having restrictions on microstructure size or dimension and offers an interpretable explanation.

Chemistry↗
DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗
DOE OSTI2025

A Review of the Influence of Processing Parameters on ODS Steels Produced via Additive Manufacturing Techniques

Abstract This paper reviews current observations regarding processing conditions for oxide dispersion-strengthened steels consolidated through additive manufacturing techniques. Variations in ODS steels observed across process parameters include changes in grain size, grain texture, oxide size, density of oxides, porosity, melt pool characteristics, and mechanical properties. These properties were then compared across techniques to understand which techniques and processing conditions lead to the highest strength, ductility, and oxide density. Current literature suggests that a mix of grain types, in the form of either morphology or phase, can significantly increase the strength of printed ODS steels. Meanwhile, the most ductile samples, regardless of consolidation technique or matrix material, were made from feedstock with oxide additions located on the powder surface. Reported grain and oxide sizes were plotted against the ratio of laser power to scan speed, volumetric energy density, and normalized enthalpy. No strong correlation between these values and microstructural features was observed. The plots that were made suggest that a larger data set, more in-depth representative equations, and more defined material properties as a function of specific feedstock used are necessary to determine a value that can be correlated to the printed ODS steel microstructure.

deJong, Matthew↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
DOE OSTI2026

Analysis and Overview of Hybrid Wired and Wireless Bi-Directional EV Charger Systems

Here, this paper analyzes and overviews hybrid wired and wireless bi-directional Electric Vehicle (EV) charging systems with a primary focus on resonant compensation methods that enable a unified power conversion architecture. Four compensation configurations based on series–series and LCC–LCC resonant networks are systematically evaluated for both wired transformer-based and wireless coupler-based operation. The analysis examines how coupling conditions, resonant component selection, and auxiliary compensation tuning influence voltage gain characteristics, resonant tank current magnitude and phase, and operating frequency requirements. Normalized frequency-domain results are presented to directly compare reactive current behavior and voltage regulation capability under wired and wireless operating conditions. A 60 kW bi-directional charger case study is used to demonstrate the feasibility of retaining a common hardware platform while accommodating distinct coupling scenarios through compensation tuning rather than structural modification. The presented results provide design-oriented insights into resonant network selection and compensation strategies for scalable and flexible hybrid EV charging systems.

Hybrid↗
DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗
DOE OSTI2024

Singular Hall Response from a Correlated Ferromagnetic Flat Nodal‐Line Semimetal

Abstract Topological quantum phases are largely understood in weakly correlated systems, which have identified various quantum phenomena, such as the spin Hall effect, protected transport of helical fermions, and topological superconductivity. Robust ferromagnetic order in correlated topological materials particularly attracts attention, as it can provide a versatile platform for novel quantum devices. Here, a singular Hall response arising from a unique band structure of flat topological nodal lines in combination with electron correlation in a van der Waals ferromagnetic semimetal, Fe 3 GaTe 2 , with a high Curie temperature ofT c = 347 K is reported. High anomalous Hall conductivity violating the conventional scaling, resistivity upturn at low temperature, and a large Sommerfeld coefficient are observed in Fe 3 GaTe 2 , which implies heavy fermion features in this ferromagnetic topological material. The scanning tunneling microscopy, circular dichroism in angle‐resolved photoemission spectroscopy, and theoretical calculations support the original electronic features of the material. Thus, low‐dimensional Fe 3 GaTe 2 with electronic correlation, topology, and room‐temperature ferromagnetic order appears to be a promising candidate for robust quantum devices.

Chemistry↗
DOE OSTI2026

Achieving uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through Co- and Sm-substitution

Th2⁢Zn17−type structure-based permanent magnets, such as Sm2⁢Fe17⁢N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2⁢Fe17⁢N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3⁢𝑑–4⁢𝑓 interactions and band filling, yielding magnetization values up to ∼1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2⁢Fe17⁢N3 samples exhibit enhanced high-temperature stability compared to Sm2⁢Fe17⁢N3. These findings demonstrate that Ce2⁢Fe17⁢N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Pokhrel, Nabaraj [ORNL] (ORCID:0000000328283076)↗
DOE OSTI2026

Nanohybrid of Cu2O-Ti3C2Tx as a Silver-Free MXene Sorbent for Iodine Gas Capture from Nuclear Waste

The capture of volatile radioiodine from nuclear fuel reprocessing off-gas streams remains a critical challenge due to the high volatility, long half-life of 129I, and biological uptake of iodide from the environment. Although silver-based sorbents provide strong iodine chemisorption, their high cost and regulatory classification as mixed radioactive-hazardous waste motivate the development of alternative materials. Here, we report a silver-free Cu2O-Ti3C2Tx MXene hybrid for iodine gas capture at 150 °C. Structural and compositional analyses confirm the formation of Cu2O nanoparticles on Ti3C2Tx nanosheets and their subsequent conversion to thermodynamically stable CuI upon static iodine gas exposure, achieving an iodine mass loading of up to 1115 mg/g. These results demonstrate the potential of Cu2O-Ti3C2Tx MXene as a copper-based alternative to silver sorbents for elevated-temperature iodine gas capture.

iodine gas capture↗
DOE OSTI2025

Anomalous superconductivity in twisted MoTe 2 nanojunctions

Introducing superconductivity in topological materials can lead to innovative electronic phases and device functionalities. Here, we present a unique strategy for quantum engineering of superconducting junctions in moiré materials through direct, on-chip, and fully encapsulated 2D crystal growth. We achieve robust and designable superconductivity in Pd-metalized twisted bilayer molybdenum ditelluride (MoTe 2 ) and observe anomalous superconducting effects in high-quality junctions across ~20 moiré cells. Unexpectedly, the junction develops enhanced, instead of weakened, superconducting behaviors, exhibiting fluctuations to a higher critical magnetic field compared to its adjacent Pd 7 MoTe 2 superconductor. In addition, the critical current further exhibits a notable V-shaped minimum at zero magnetic field. These features are unexpected in conventional Josephson junctions and absent in junctions of natural bilayer MoTe 2 created using the same approach. We discuss implications of these observations, including the possible formation of mixed even- and odd-parity superconductivity at the moiré junctions. Our results also demonstrate a pathway to engineer and investigate superconductivity in fractional Chern insulators.

Science & Technology - Other Topics↗
DOE OSTI2025

Glauber’s Salt Composites for HVAC Applications: A Study on the Use of the T-History Method with a Modified Data Evaluation Methodology

Phase change materials (PCMs) can be utilized in buildings for peak load shifting in air conditioning systems, and the use of salt hydrate-based PCMs can reduce the cost of thermal energy storage devices. Glauber’s salt is an economical salt hydrate PCM with a melting point of around 32 °C. However, the desired melting range typically falls between 18 and 22 °C for building air conditioning applications. Although many researchers have characterized Glauber’s salt and its composites with modified melting points, enthalpy–temperature curves for composites of Glauber’s salt and NaCl are unavailable. In this study, we report the melting and solidification enthalpy–temperature curves for two different composites of Glauber’s salt and NaCl with a melting point of 21 °C obtained by the T-history method. Both composites contain NaCl to suppress the melting point, borax to reduce supercooling, and sodium polyacrylate as a thickener to enhance cyclic stability. The first composite with 12 wt.% NaCl demonstrated 139 kJ·kg−1 of latent heat of fusion, and the second composite with 9 wt.% NaCl demonstrated 171 kJ·kg−1. Both the composites have high volumetric energy densities compared to their organic counterparts with similar melting points.

Chemistry↗
DOE OSTI2026

Experimental observation and integrated modelling of proton-beryllium fusion in He and D plasmas at JET

Validated integrated modelling of JET ITER-like wall experiments in which fusion performance is driven by reactions between fast ions and intrinsically present metal wall impurities is presented. A steady-state L-mode plasma with dominant proton-beryllium fusion and neutron yields of up to ≈ 6·10 13 s -1 is developed in He and D, via radiofrequency heating of a H minority. The fusion drive is unambiguously confirmed by the neutral particle analyser, fast ion loss detector, and γ-ray diagnostics. Experiments are analysed via an integrated modelling framework, developed to model the two-stage proton beryllium-fusion chain and produce high-fidelity fusion product source terms. The modelling chain comprises TRANSP and JETTO for plasma core modelling, LOCUST for full orbit product tracking and collisional slowing-down, DRESS to resolve two- and three-body fusion kinematics, and MCNP for neutron transport calculations. Modelling shows that the primary 9 Be(p,n) 9 B reaction is the dominant neutron emitter at naturally present concentrations of beryllium in these experiments. The yield contribution of secondary reactions between fusion products and beryllium, 9 Be(d,n) 10 B and 9 Be(α,n) 12 C, is found to be negligible. The proton-deuteron knock-on effect in D plasmas is modelled, which is calculated to contribute ≈ 25% to the total neutron yield. For both He and D discharges the total computed neutron rates match fission chamber (FC) measurements within the combined experimental and computational uncertainty, with an average discrepancy of ≈ ± 20%. Realistic proton-beryllium neutron sources are propagated through JET’s MCNP neutron transport model which shows that 235 U FCs’ response is sensitive to p–Be source changes, with up to ≈ 10% variation compared to a D–D neutron source. We show that the high-energy tail of the fast proton minority can be studied with multi-foil neutron activation. The framework is also applied to the study of interactions between fast protons and boron impurities, of relevance to ITER. We calculate that in JET conditions a significant alpha source with DT-like energies could be generated through 11 B(p, α)2α fusion, and detected via γ-emission in secondary interactions between fast alphas and boron. The work represents an important step towards validating predictive integrated modelling capabilities for non-standard fusion reactions.

JET↗
DOE OSTI2026

Experimental investigation of a closed vapour box module for a divertor-like configuration in Magnum-PSI

Efficient management of extreme heat fluxes in the divertor region to extend the lifetime of the components remains a critical challenge for the realization of nuclear fusion-based power plants. Among the alternative concepts explored for the divertor region, the use of liquid metals, particularly lithium, is of interest due its ability to dissipate the incoming plasma heat flux through the vapour shielding effect (VS). In this work, we experimentally investigated a ‘closed’ configuration of a dedicated Vapour Box Module (VBM) in the linear plasma device Magnum-PSI. The goal of the experiments is to simulate the vapour box divertor environment conditions and assess its performance in terms of power mitigation and redistribution and lithium confinement. Initial testing without Li demonstrated the efficacy of a closed VBM structure in inducing detachment via neutral gas accumulation. Apertures which enabled non-condensing gas to be effectively pumped while ensuring lithium condensed on the inner surfaces were therefore added. With a lithium capillary porous structure target used, lithium is directly vaporized by the plasma, forming a dense lithium vapour cloud that interacts with the incoming plasma. This resulted in a significant reduction of the target temperature of at least 48%, together with a temperature locking effect, a phenomenon typically observed in the VS regime. Lithium vapour confinement within the VBM was strongly correlated with the wall temperature. Relatively cold walls promoted Li re-condensation and therefore improved Li confinement, although with the expected trade-off of increased hydrogenic retention on lithium-wetted surfaces. As the wall temperature increased, the confinement efficiency decreased, consistent with reduced Li re-condensation and thermally activated Li–H chemistry and remobilization at the walls. Diagnostic measurements through embedded thermocouples and calorimetry revealed that lithium vaporization and re-condensation processes also playedsignificant roles in plasma power dissipation. The results advance the case for a closed divertor chamber with direct lithium evaporation from the strike-points as a viable method to manage divertor heat fluxes in future fusion reactors.

Romano, Fabio [Dutch Institute for Fundamental Ene↗
DOE OSTI1975

Nuclear Safety [Vol. 16, No. 1, January-February 1975]

Nuclear Safety covers significant developments in the field of nuclear safety. The scope is limited to topics relevant to the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, safety considerations in regard to the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 AEC Working Paper on Population Density Around Nuclear Power-Plant Sites Adapted by J. Ft. Buchanan, 8 Water-Reactor Safety-Research Information Meeting by Wm. B. Cottrell, D. O. Hobson, and G. D. Whitman; ACCIDENT ANALYSIS: 29 Burnout in Boiling Heat Transfer. Part I: Pool-Boiling Systems by A. E. Bergles; PLANT SAFETY FEATURES: 43 Radionuclide Behavior During Normal Operation of Liquid-Metal-Cooled Fast Breeder Reactors. Part 1: Production by C. A. Erdman and A. B. Reynolds; CONSEQUENCES OF EFFLUENT RELEASE: 60 The Control, Monitoring, and Reporting of Radioactivity in Effluents. Part 1: AEC-Owned Facilities by M. B. Biles and F. E. Coffman, 71 The Control, Monitoring, and Reporting of Radioactivity in Effluents. Part 2: AEC-Licensed Facilities by L. B. Higginbotham and J. T. Collins; OPERATING EXPERIENCES: 76 Incident at the Lucens Reactor by J. M. Miller, 79 IAEA Symposium on Experience from Operating and Fueling of Nuclear Power Reactors by William A. Pryor, 87 Recent Occurrences at Nuclear Reactors and Their Causes Compiled by William R. Casto, 98 Summary of Operating U. S. Power Reactors as of Nov. 1. 1974, 101 Selected Safety-Related Occurrences Reported in September and October 1974 Compiled by William R. Casto; CURRENT EVENTS: 104 General Administrative Activities Compiled by Wm. B. Cottrell, 110 Action on Power-Reactor Projects Undergoing Regulatory Review or Consideration Compiled by Wm. B. Cottrell, 119 Action on Nonreactor Projects Undergoing Regulatory Review or Consideration Compiled by Wm. B. Cottrell, 121 Proposed Rule Changes as of Oct. 31, 1974; MISCELLANY: 97 ASTM—Euratom Symposium on Radiation Dosimetry: Developments and Standardization (Announcement), 118 Workshops on In-Pile Filter Testing (Announcement), 119 IAEA Symposium on Radiological Impacts from Releases from Nuclear Facilities into Aquatic Environments (Announcement).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗
DOE OSTI2026

Data-Driven Discovery and Experimental Validation of Solvent Polarity Effects on Conjugated Polymer Solution-to-Film Assembly Pathways

Understanding how solvent properties influence the solution-to-film assembly of conjugated polymers remains a critical challenge due to the complex and intertwined nature of polymer–solvent interactions. In this study, we integrate a data-driven framework with experimental validation to identify key parameters influencing the assembly and performance of poly[2,5-(2-octyldodecyl)-3,6-diketopyrrolopyrrole-alt-5,5-(2,5-di(thien-2-yl)thieno[3,2-b]thiophene)] (DPP-DTT) in organic field-effect transistors (OFETs). A machine learning (ML) approach identified the normalized Reichardt polarity parameter (E T N ) as a significant descriptor correlated with DPP-DTT hole mobility (μ). Systematic DPP-DTT devices fabricated using solvents across a wide E T N range revealed that higher E T N solvents yield enhanced μ. To elucidate the structural origins of high μ, we conducted comprehensive analyses using UV–vis–NIR spectroscopy and grazing incidence wide angle X-ray scattering (GIWAXS) measurements. The results revealed that films processed from high E T N solvents exhibit reduced paracrystallinity. By analyzing the solution-state behavior using optical microscopy and solution WAXS, we revealed polymer solubility differences in the various solvents and associated distinct polymer assembly pathways, elucidating why the high E T N solvent produces long-range ordered films. Notably, the high E T N solvent shows a pronounced preference for liquid-crystal (LC)-mediated assembly, providing a mechanistic explanation for the enhanced structural order. Therefore, these results demonstrate that solvent polarity, as evaluated by E T N , serves as an important parameter that plays a significant role in the DPP-DTT assembly pathway and resultant solid-state morphology. This work provides a strategy for integrating data science with experiments to identify critical parameters associated with complex polymer systems and helps guide rational process design for high-performance organic electronics.

36 MATERIALS SCIENCE↗