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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Microscopic Origin of Twist-Dependent Electron Transfer Rate in Bilayer Graphene

Using molecular simulation and continuum dielectric theory, we consider how electrochemical kinetics are modulated by the twist angle in bilayer graphene electrodes. By establishing a connection between the twist angle and the screening length of charge carriers within the electrode, we investigate how tunable metallicity modifies the statistics of the electron transfer energy gap. Constant potential molecular simulations show that the activation free energy for electron transfer increases with screening length, leading to a non-monotonic dependence on the twist angle. Here, the twist angle alters the density of states, tuning the number of thermally accessible channels for electron transfer and the reorganization energy by affecting the stability of the vertically excited state through attenuated image charge interactions. Understanding these effects allows us to express the Marcus rate of interfacial electron transfer as a function of the twist angle in a manner consistent with experimental observations.

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

Efficient Size-Dependent Hot Electron Transfer from Au to TiO 2 Nanoparticles

Harvesting of plasmon-induced hot carriers at the metal/semiconductor interface offers a promising and innovative avenue for solar energy conversion. However, their practical implementation is often hampered by their limited efficiencies. Herein, we have demonstrated a highly efficient plasmonic hot electron transfer with a quantum efficiency (QE) of up to 57 ± 4% from 5.25 nm Au nanoparticles (NPs) to TiO 2 films under 400 nm ultrafast laser excitation. The observed hot electron transfer QEs decrease at larger particle sizes, to 20% for 9.1 nm Au, and show negligible changes with excitation wavelengths at 400, 500, and 600 nm. Analysis of the size and excitation wavelength dependent hot electron transfer QEs suggests they contain contributions of interband absorption, indirect plasmon-induced hot electron transfer (PHET), and direct plasmon-induced interfacial charge transfer transition (PICTT) pathways, and QEs of all three pathways increase at smaller Au size. Our result suggests that reducing plasmon particle sizes is a promising approach for efficient plasmonic hot-carrier extraction.

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

Characterization of Electronic Stress-Induced Changes in Multilayer MoS 2

Transition metal dichalcogenides like molybdenum disulfide (MoS 2 ) are compelling for next-generation electronic devices. In this work, we investigate the impact of electronic stress on MoS 2 to illustrate that observational and phenomenological information on multiple devices can be useful to describe changes in the device, and caution against the rationalization of paltry results as representative or correlative to device behavior. Here, we stress MoS 2 by applying a sustained 20 V DC bias to study the material’s response. Post-stress electronic characterization revealed nonuniform shifts in current–voltage (I–V) behavior alongside microscale changes. Complementary mechanical, spectroscopic, and scanning microwave impedance measurements showed that stress-induced features locally modulate stiffness, surface potential, Raman intensity, and charge carrier density. We correlated I–V behavior with morphological features (wrinkles, tears, folds, height) and device-level geometry (MoS 2 overlap with electrodes, channel area, contact length) on 50 test structures across five chips to move beyond anecdotal conclusions. We found no universal correlations before DC stress. However, device-level geometry was correlated with I–V behavior after DC stress, suggesting that electrode contacts play a more dominant role than morphology in determining performance. Delamination and thinning induced by DC stress led to localized reductions in charge carrier density within the affected regions. Further, delamination and thinning appear to map to I–V device performance in a few samples, but the correlation is lost when a larger sample size is considered. This suggests significant sample-to-sample variability in surface electronic states of the test structures. We also discuss how environmental factors introduced during fabrication may contribute to the observed heterogeneous device response. Progress will require high-resolution, multimodal analysis across many samples constructed under controlled, clean conditions. By building data sets that capture variability, we can better identify the true drivers of performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Recent Advances in Probing Electron Delocalization in Conjugated Molecules by Attached Infrared Reporter Groups for Energy Conversion and Storage

This review article reports an overview of the recent developments in the field of electron delocalization study in organic conjugated molecules by utilizing the vibration frequencies exhibited by the attached functional groups such as nitrile (–C≡N), alkyne (–C≡C–), or carbonyl (–C=O). A brief introduction to electron delocalization, methods for study, and their importance is given first, followed by the application of infrared spectroscopy in organic molecules. Details of molecules with various infrared reporter groups have been explained in respective subsections based on the functional groups. All the reported organic molecules have been structured and presented with the electron delocalization properties studied using an infrared reporter group. Finally, an outlook on this recently promising, exciting, and interesting field of probing electron delocalization using infrared reporter groups is provided.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MP c -COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H 4 CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. As a result, this study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2025

An electronic microemulsion phase emerging from a quantum crystal-to-liquid transition

Strongly interacting electronic systems often exhibit a complicated phase diagram that results from the competition between different quantum ground states. One feature of these phase diagrams is the emergence of microemulsion phases, where regions of different phases self-organize across multiple length scales. The experimental characterization of these microemulsions can pose considerable challenges, as the long-range Coulomb interaction microscopically mingles with the competing states. Here we observe the signatures of the microemulsion between an electronic Wigner crystal and an electron liquid in a MoSe 2 monolayer using cryogenic reflectance and magneto-optical spectroscopy. We find that the transition into this microemulsion state is marked by anomalies in exciton reflectance, spin susceptibility and umklapp scattering, establishing it as a distinct phase of electronic matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-ray free-electron lasing in a flying-focus undulator

Laser-driven free-electron lasers (LDFELs) replace magnetostatic undulators with the electromagnetic fields of a laser pulse. Because the undulator period is half the wavelength of the laser pulse, LDFELs can amplify X rays using lower electron energies and over shorter interaction lengths than a traditional free-electron laser. In LDFELs driven by conventional laser pulses, the undulator uniformity required for high gain necessitates large laser-pulse energies. Here, we show that a flying-focus pulse provides the undulator uniformity required to reach high gain with a substantially lower energy than a conventional pulse. The flying-focus pulse features an intensity peak that travels in the opposite direction of its phase fronts. This enables an LDFEL configuration where an electron beam collides head-on with the phase fronts and experiences a near-constant undulator strength as it co-propagates with the intensity peak. Three-dimensional simulations of this configuration demonstrate the generation of megawatts of coherent X-ray radiation with 20 × less energy than a conventional laser pulse.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances

Plasma treatment of per- and polyfluoroalkyl substances (PFAS) contaminated water is a potentially energy efficient remediation method. In this treatment, an atmospheric pressure plasma interacts with surface-resident PFAS molecules. Developing a reaction mechanism and modeling of plasma–PFAS interactions requires fundamental data for electron–molecule reactions. In this paper, we present results of electron scattering calculations, potential energy landscapes and their implications for plasma modelling of a dielectric barrier discharge in PFAS contaminated gases, a first step towards modelling of plasma–water–PFAS intereactions. It is found that the plasma degradation of PFAS is dominated by dissociative electron attachment with the importance of other contributing processes varying depending on the molecule. All molecules posses a large number of shape resonances – transient negative ion states – from near-threshold up to ionization threshold. These states lie in the region of the most probable electron energies in the plasma (4–5 eV) and consequently are expected to further enhance the fragmentation dynamics in both dissociative attachment and dissociative excitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-intensity polarized electron gun featuring distributed Bragg reflector GaAs photocathode

The polarized electron source is a critical component in accelerator facilities such as the electron–ion collider, which requires a polarized electron gun with higher voltage and higher bunch charge than existing sources. One challenge we faced was the surface charge limit of the distributed Bragg reflector GaAs/GaAsP superlattice (DBR-SL-GaAs) photocathode. We suppressed this effect by optimizing the surface doping and heat cleaning procedures. We achieved up to 11.6 nC bunch charge of polarized electron beam. In this report, we discuss the performance of tests of a DBR-SL-GaAs photocathode in the high voltage direct current gun. Possible reasons for the observed peak quantum efficiency wavelength shift are analyzed, and we addressed it by using a wavelength tunable laser. In addition, the impact of the DBR layer and laser on the lifetime is investigated in this paper. The optimal DBR-SL-GaAs operating zone has been proposed, which gave us a long lifetime and high polarization at 30 μA operation. Finally, the success of this polarized gun will be key to the future of the nuclear sciences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Pseudogap in electron-doped cuprates: Strong correlation leading to band splitting

The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates Pr 1.3−x La 0.7 Ce x CuO 4 showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary. The gap did not show a node, following the full symmetry of the Brillouin zone, and its magnitude decreased from the zone-diagonal to (π,0) directions, opposite to the hole-doped case. These observations were reproduced by cluster dynamical-mean-field-theory calculation, which took into account electron correlation precisely within a (CuO 2 ) 4 cluster. In conclusion, the present experimental and theoretical results are consistent with the mechanism that electron or hole doping into a Mott insulator creates an in-gap band that is separated from the upper or lower Hubbard band by the pseudogap.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗
DOE OSTI2025

Readout electronics for low occupancy High-Pressure Gas TPCs

High-Pressure Gas Time Projection Chambers (HPgTPCs) have benefits such as low energy thresholds, magnetisability, and 4π acceptance, making them ideal for neutrino experiments such as DUNE. We present the design of an FPGA-based solution optimised for Gaseous Argon Near Detector (ND-GAr), which is part of the Phase-II more capable near detector for DUNE. These electronics reduce the cost significantly compared to using collider readout electronics, which are typically designed for much higher occupancy and therefore, for example, need much larger numbers of FPGAs and power per channel. We demonstrate the performance of our electronics with the Teststand for an Overpressurised Argon Detector (TOAD) at Fermilab in the US at a range of pressures and gas mixtures up to 4.5 barA, reading out ∼10 000 channels from a Multi-Wire Proportional Chamber (MWPC). The operation took place between April and July of 2024. We measure the noise characteristics of the system to be sufficiently low, and we identify sources of noise that can be further mitigated in the next iteration. We also note that the cooling scheme used in the test requires improvement before full-scale deployment. Despite these necessary improvements, we show that the system can fulfil the needs of a HPgTPC for a fraction of the price of collider readout electronics.

Data acquisition concepts↗
DOE OSTI2024

Multi-slice electron ptychographic tomography for three-dimensional phase-contrast microscopy beyond the depth of focus limits

Electron ptychography is a powerful computational method for atomic-resolution imaging with high contrast for weakly and strongly scattering elements. Modern algorithms coupled with fast and efficient detectors allow imaging specimens with tens of nanometers thicknesses with sub-0.5 Ångstrom lateral resolution. However, the axial resolution in these approaches is currently limited to a few nanometers, limiting their ability to solve novel atomic structures ab initio. Here, we experimentally demonstrate multi-slice ptychographic electron tomography, which allows atomic resolution three-dimensional phase-contrast imaging in a volume surpassing the depth of field limits. We reconstruct tilt-series 4D-STEM measurements of a $\mathrm{Co_3O_4}$ nanocube, yielding 2 Å axial and 0.7 Å transverse resolution in a reconstructed volume of $\mathrm{(18.2\,nm)^3}$. Our results demonstrate a 13.5-fold improvement in axial resolution compared to multi-slice ptychography while retaining the atomic lateral resolution and the capability to image volumes beyond the depth of field limit. Multi-slice ptychographic electron tomography significantly expands the volume of materials accessible using high-resolution electron microscopy. We discuss further experimental and algorithmic improvements necessary to also resolve single weakly scattering atoms in 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nanometer-scale prebunched electron beams generated from all-optical plasma-based acceleration

High-quality and prebunched electron beams can produce coherent x-rays with high intensity and narrow bandwidth, which are essential for modern light sources. An all-optical scheme based on plasma-based acceleration for producing bright electron beams that are prebunched on the nanometer scale is proposed. By using a density modulation created by two low intensity counterpropagating lasers, the phase velocity of the plasma wake excited by an intense driver laser in a uniform plasma can be modulated at a frequency twice that of the colliding lasers, thus turning the injection on and off. The injected electrons are microbunched at the Doppler-shifted modulated wavelength, corresponding to the phase velocity of the gradually expanding wakefield. It is demonstrated that by controlling the properties of the drive and colliding lasers, beams with exotic prebunched structures can be produced, which may have critical applications in ultrafast high power x-rays. This extremely compact, all-optical scheme for producing ultrabright prebunched electron beams may therefore enable novel applications for ultrafast x-ray users and arouse general interest in various fields.

Beam injection, extraction & transport↗
DOE OSTI2026

Energy density driven ultrafast electronic excitations in a cuprate superconductor

Controlling nonequilibrium dynamics in quantum materials requires ultrafast probes with spectral selectivity. We report femtosecond reflectivity measurements on the cuprate superconductor Bi 2⁢ Sr 2⁢ CaCu 2 ⁢O 8+𝛿 using free-electron laser extreme-ultraviolet (23.5–177 eV) and near-infrared (1.5 eV) pump pulses. EUV pulses access deep electronic states, while NIR light excites valence-band transitions. Despite these distinct channels, both schemes produce nearly identical dynamics: above 𝑇 𝑐 , excitations relax through fast (100–300 fs) and slower (1–5 ps) channels; below 𝑇 𝑐 , a delayed component signals quasiparticle recombination and condensate recovery. We find that when electronic excitations are involved, the ultrafast response is governed mainly by absorbed energy rather than by the microscopic nature of the excitation. In contrast, bosonic driving in the THz or midinfrared produces qualitatively different dynamics. By demonstrating that EUV excitation of a correlated superconductor yields macroscopic dynamics converging with those from optical pumping, this work defines a new experimental paradigm: FEL pulses at core-level energies provide a powerful means to probe and control nonequilibrium electronic states in quantum materials on their intrinsic femtosecond timescales. This establishes FEL-based EUV pumping as a new capability for ultrafast materials science, opening routes toward soft x-ray and attosecond studies of correlated dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Measurements of Gamow-Teller transitions from 59 Co via the 59 Co ⁢(𝑡, 3 He +𝛾) charge-exchange reaction and its application to the stellar electron-capture rates

Electron-capture reactions on iron-group nuclei play a crucial role in the late stages of massive star evolution. Since stellar evolution simulations depend on accurate electron-capture rates—which are highly sensitive to the detailed Gamow-Teller (GT) strength distributions—reliable theoretical models are essential. However, experimental data on GT strength distributions are scarce. High-resolution measurements are therefore vital for benchmarking and improving these theoretical calculations. To provide high-resolution data on Gamow-Teller strength distributions of iron-group nuclei and to compare these results with theoretical calculations within this mass region. Differential cross sections for the 59 Co ⁢(𝑡, 3 He)⁢ 59 Fe charge-exchange reaction at 115 MeV/u were measured using the S800 spectrometer. Furthermore, to resolve individual levels that are not distinguishable in the S800 particle singles data, coincident 𝛾 rays from the 59 Fe residual nucleus were detected by using the Gamma-Ray Energy Tracking In-beam Nuclear Array 𝛾-ray tracking array. Here, the Gamow-Teller transition strength distribution from the ground state of 59 Co to 59 Fe was extracted up to an excitation energy of 10 MeV. Additionally, transition strengths for several low-lying states were determined from coincident 𝛾-ray measurements. Electron-capture rates calculated using the present data indicate that these low-lying states contribute significantly to the overall rates in relevant stellar environments. The experimental results show reasonable agreement with theoretical predictions based on both shell-model and projected shell-model calculations. High-resolution data on Gamow-Teller strength distributions—particularly for individual low-lying states—are essential for accurately determining electron-capture rates in iron-group nuclei. Coincident 𝛾-ray measurements provide a powerful tool for obtaining such detailed information. While the present work demonstrates that shell-model calculations successfully reproduce the experimental results, such comparisons are scarce and more experimental data are desirable.

59 ≤ A ≤ 89↗