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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 OSTI2025

Radiation Response of Ga 2 O 3 MOSFETs Probed via Focused Particle Beams

Gallium Oxide (Ga 2 O 3 ), particularly in its β-phase, is attracting lots of interest for high-power and high-voltage electronics due to its wide bandgap, high breakdown field, and thermal stability. This study investigates the radiation response of Ga 2 O 3 Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs) under Total Ionizing Dose (TID) and Displacement Damage (DD) conditions, which are critical for applications in radiation environments. Utilizing a dual-beam Focused Ion Beam and Scanning Electron Microscope setup, microscale analysis of radiation effects on individual devices is performed. The findings reveal distinct behaviors under TID and DD + TID conditions, with TID leading to threshold voltage shifts due to trapped charges, while DD results in decreased drive current attributed to increased carrier scattering from lattice defects. Notably, it is demonstrated that the TID effect can be mitigated through dynamic threshold voltage adjustments and that the predicted TID from ions calculated by Monte Carlo simulations overestimates actual TID due to unaccounted charge yield effects. In conclusion, this research enhances the understanding of Ga2O3 MOSFETs' performance in harsh radiation environments, providing insights for the design of robust electronic devices for space and nuclear applications.

MOSFET↗
DOE OSTI2026

Ultrafast Light-Induced Magnetoelectric Effect in van der Waals Magnetic Semiconductor Heterostructures

Atomic-scale heterostructures of van der Waals (vdW) magnets and semiconductors provide a unique environment for exploring magnetic dynamics. In contrast to typical photothermal excitation of precessional magnetization dynamics by a pump laser pulse, we find that ultrafast optical excitation of a WS2/CrGeTe3 (CGT) bilayer produces an opposite sign of magnetic torque compared to an isolated CGT film. Experimental observations by time-resolved magneto-optic Kerr effect (TR-MOKE) and theoretical analysis by density functional theory (DFT) and Landau-Lifshitz-Gilbert (LLG) simulations support a mechanism in which charge transfer of photoexcited carriers across the interface alters the perpendicular magnetic anisotropy, which in turn generates a torque on the magnetic layer to trigger precessional magnetization dynamics. These results provide new avenues for ultrafast manipulation of magnetization in vdW heterostructures with type-II band alignments. Lastly, we show that optically-generated spin currents from WS2 into CGT can also trigger precessional dynamics via angular momentum transfer.

Zhou, Wenyi [The Ohio State University]↗
DOE OSTI2024

Exciton polaron formation and hot-carrier relaxation in rigid Dion–Jacobson-type two-dimensional perovskites

The efficiency of two-dimensional Dion–Jacobson-type materials relies on the complex interplay between electronic and lattice dynamics; however, questions remain about the functional role of exciton–phonon interactions. Here we establish the robust polaronic nature of the excitons in these materials at room temperature by combining ultrafast spectroscopy and electronic structure calculations. We show that polaronic distortion is associated with low-frequency (30–60 cm –1 ) lead iodide octahedral lattice motions. More importantly, we discover how targeted ligand modification of this two-dimensional perovskite structure manipulates exciton–phonon coupling, exciton polaron population and carrier cooling. At high excitation density, stronger exciton–phonon coupling increases the hot-carrier lifetime, forming a hot-phonon bottleneck. Furthermore, our study provides detailed insight into the exciton–phonon coupling and its role in carrier cooling in two-dimensional perovskites relevant for developing emerging hybrid semiconductor materials with tailored properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast Exciton Dynamics of CH 3 NH 3 PbBr 3 Perovskite Nanoclusters

Exciton dynamics of perovskite nanoclusters has been investigated for the first time using femtosecond transient absorption (TA) and time-resolved photoluminescence (TRPL) spectroscopy. The TA results show two photoinduced absorption signals at 420 and 461 nm and a photoinduced bleach (PB) signal at 448 nm. The analysis of the PB recovery kinetic decay and kinetic model uncovered multiple processes contributing to electron-hole recombination. The fast component (~8 ps) is attributed to vibrational relaxation within the initial excited state, and the medium component (~60 ps) is attributed to shallow carrier trapping. The slow component is attributed to deep carrier trapping from the initial conduction band edge (~666 ps) and the shallow trap state (~40 ps). The TRPL reveals longer time dynamics, with modeled lifetimes of 6.6 and 93 ns attributed to recombination through the deep trap state and direct band edge recombination, respectively. In conclusion, the significant role of exciton trapping processes in the dynamics indicates that these highly confined nanoclusters have defect-rich surfaces.

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

Controlling rotational air lasing lineshape by carrier-envelope offset phase

The carrier-envelope offset phase (CEP) of a few-cycle optical pulse is commonly used to control electron dynamics on the attosecond timescale, whereas lasing spectra from transitions between rotational states are generally emitted over much longer durations, typically nanoseconds. Here, we demonstrate CEP control of the rotational lasing spectra corresponding to the transition from B 2 Σ$^+_u$ to X 2 Σ$^+_g$ (1) in N$^+_2$ cations, transforming its lineshape from a symmetric Lorentzian profile to an asymmetric Fano type–and vice versa. This lineshape modulation arises from the interference between the B-X coherence initiated by the main pulse and the supercontinuum (self seed) by self-phase modulation, resembling an “f-to-3f" interferometry. Additionally, for lasing lines with lower rotational quantum numbers, we observe a stronger coupling between adjacent lasing peaks, which originates from the amplification of both even- and odd-order rotational coherent emission lines. Our study presents a general framework for controlling lasing lineshapes and provides new insights into sub-optical-cycle dynamics in air lasing.

atomic and molecular interactions with photons↗
DOE OSTI2024

Tailoring electrophotonic capabilities of atomically thin GeS through controlled organometallic intercalation

The unique structure of van der Waals materials facilitates a robust mechanism for precise control of physical properties. In this study, we present a comprehensive analysis based on the intercalation of organometallics to modulate the optoelectronic behavior of two-dimensional germanium sulfide (GeS). Advanced computational exploration reveals significant and tunable features in the intercalated material. Additionally, the weak chemical interactions between organometallics and GeS support the electric-field-mediated drift and charge–discharge processes in intercalants. Controlling the concentration of organometallics in this manner enables the dynamic emergence of novel characteristics post-intercalation. These include flatbands near the Fermi level, significant enhancement of carrier mobility, and a magnetic ground state that is atypical for pristine GeS. Our findings demonstrate that organometallic intercalation offers a powerful strategy for tailoring the optoelectronic and magnetic characteristics of GeS, paving the way for harnessing emerging features for applications in next-generation devices.

Physics↗
DOE OSTI2021

Quasi-two-dimensional ferromagnetism and anisotropic interlayer couplings in the magnetic topological insulator MnBi 2 Te 4

MnBi 2 Te 4 (MBT) is a promising van der Waals layered antiferromagnetic (AFM) topological insulator that combines a topologically nontrivial inverted Bi-Te band gap with ferromagnetic (FM) layers of Mn ions. Here, the inelastic neutron scattering on single crystals reported here describes rather complex magnetism in MBT. The magnetic anisotropy that controls the bulk and surface magnetic field response of MBT is found to have contributions from both single-ion and interlayer two-ion terms. A description of the quasi-two-dimensional intralayer FM spin waves requires long-range, competing FM and AFM interactions and anomalous damping. While this might suggest carrier-mediated magnetic coupling, abinitio calculations in insulating MBT also find long-range interactions, and classical spin dynamics simulations suggest that magnetic vacancies are at least partially responsible for observations of anomalous damping near the zone boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Applying Crystallography and 19 F NMR to investigate dynamics and partner protein interactions in a long chain Flavodoxin

Flavodoxin (Fld) is a small FMN containing protein that is involved in single electron transfer. The long‐chain flavodoxin in Rhodopseudomonas palustris bacteria replaces ferredoxin as a low‐potential electron carrier when iron is scarce. Thus it is proposed to interact with the bifurcating electron transfer flavoprotein (ETF) that yields low‐potential electrons. A surface loop on Fld interacts with another of Fld's partner proteins, so we hypothesize that it also mediates Fld's interaction with ETF. To monitor interactions with ETF directly and investigate dynamics in this loop, we are using 19 F NMR in solution. 19 F is hyperresponsive to changes in its chemical environment with a chemical shift range of >300 ppm. To provide a static reference point and assess structural heterogeneity, we are also exploiting X‐ray crystallography. In this study we selectively fluorinated the five tyrosine residues in Fld. We obtained resonance assignments from 19 F spectra of Fld variants in which individual tyrosine residues have been replaced. We obtain well resolved signals for each residue, but the resonances' linewidths indicate dynamics that affects some resonances more than others. Y90 residue displays two resonances demonstrating two different conformations that interconvert slowly on an NMR time scale. Meanwhile the crystal structure solved at 2.1Å resolution reveals two molecules per asymmetric unit providing two perspectives on the details of the structure. The crystal symmetry is monoclinic in contrast to most of the other Flds, which are orthorhombic. Interestingly, the long loop bearing Y121 and Y123 is not well resolved in chain B of the crystal structure, and the NMR line of Y123 is exceptionally broad, both indicating that the loop is dynamic and capable of altering its conformation to accomodate binding to a partner protein. Future directions include monitoring the changes in the 19 F NMR of the Fld when titrated with the partner protein, temperature dependence of the NMR spectrum and relaxation studies to evaluate time scales of motions.

Khan, Sharique↗
DOE OSTI2025

Anomalously slow hot carrier cooling and insulator-to-metal transition in a photo-doped Mott insulator

Photo-doped Mott insulators can exhibit novel photocarrier transport and relaxation dynamics and non-equilibrium phases. However, time-resolved real-space imaging of these processes are still lacking. Here, we use scanning ultrafast electron microscopy (SUEM) to directly visualize the spatial-temporal evolution of photoexcited species in a spin-orbit assisted Mott insulator α-RuCl 3 . At low optical fluences, we observe extremely long hot photocarrier transport time over one nanosecond, almost an order of magnitude longer than any known values in conventional semiconductors. At higher optical fluences, we observe nonlinear features suggesting a photo-induced insulator-to-metal transition, which is unusual in a large-gap Mott insulator. Our results demonstrate the rich physics in a photo-doped Mott insulator that can be extracted from spatial-temporal imaging and showcase the capability of SUEM to sensitively probe photoexcitations in strongly correlated electron systems.

42 ENGINEERING↗
DOE OSTI2021

Ultrafast Charge Transfer Dynamics at the Origin of Photoconductivity in Doped Organic Solids

In spite of their growing importance for optoelectronic devices, the fundamental properties and photophysics of molecularly doped organic solids remain poorly understood. Such doping typically leads to a small fraction of free conductive charges, with most electronic carriers remaining Coulombically bound to the ionized dopant. Recently, we have reported photocurrent for devices containing vacuum-deposited TAPC (1,1-bis(4-bis(4- methylphenyl)aminophenyl)cyclohexane) doped with MoO 3 , showing that photoexcitation of charged TAPC molecules increases the concentration of free holes that contribute to conduction. Here, we elucidate the excited-state dynamics of such doped TAPC films to unravel the key mechanisms responsible for this effect. We demonstrate that excitation of different electronic transitions in charged and neutral TAPC molecules allows bound holes to overcome the Coulombic attraction to their MoO 3 counterions, resulting in an enhanced yield of long-lived free carriers. This is caused by ultrafast back-and-forth shuffling of charges and excitation energy between adjacent cations and neutral molecules, competing with relatively slow nonradiative decay from higher excited states of TAPC •+ . The light-induced generation of conductive carriers requires the coexistence of cationic and neutral TAPC, a favorable energy level alignment, and intermolecular interactions in the solid state.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Exploring the impact of nucleotide length on lipid nanoparticle structure and properties

Lipid nanoparticles (LNPs) are versatile carriers for nucleic acid (NA) therapeutics, including ASOs, siRNA, mRNA, and poly-IC. While lipid composition is known to influence LNP properties, the impact of NA length on morphology and internal structure is less understood, particularly during the stages of carrier–cargo assembly. Here, we examine NA length and lipid composition immediately after mixing using high-throughput SAXS, dynamic light scattering, and cryogenic electron microscopy. All LNPs form ordered NA/lipid compartments, with longer NAs promoting inverse hexagonal (H II ) phases and larger intercompartment distances. In contrast, short NAs, especially in formulations with SM102 ionizable lipid, favor lamellar phases. SAXS peak deconvolution quantifies ordered versus disordered phases via a Robustness of Ordered Phase factor, which correlates with particle size and encapsulation efficiency. Formulations with MC3 ionizable and DOPE helper lipids exhibit the most stable H II -phase packing, highlighting the role of helper-lipid curvature in compartment stabilization. Variations in NA compartmentalization indicate differences in payload capacity, offering a framework for rational LNP design across diverse nucleic acid cargos.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Role of Superlattice Phonons in Charge Localization Across Quantum Dot Arrays

Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the transport in such systems is related to the hybridization between the QDs. Recent experiments have successfully synthesized QD molecules, arrays, and assemblies by directly fusing the QDs, with enhanced hybridization leading to high carrier mobilities and coherent band-like electronic transport. Here, in this work, we theoretically investigate the electron transfer dynamics across a finite CdSe-CdS core-shell QD array, considering up to seven interconnected QDs in one dimension. We find that, even in the absence of structural and size disorder, electron transfer can become localized by the emergent low-frequency superlattice vibrational modes when the connecting neck between QDs is narrow. On the other hand, we also identify a regime where the same vibrational modes facilitate coherent electron transport when the connecting necks are wide. Overall, we elucidate the crucial effects of electronic and superlattice symmetries and their couplings when designing high-mobility devices based on QD superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Laser-induced nonthermal melting in semiconductors has been studied over the past four decades, but the underlying mechanism is still under debate. Here, by using an advanced real-time time-dependent density functional theory simulation, we reveal that the photoexcitation-induced ultrafast nonthermal melting in silicon occurs via homogeneous nucleation with random seeds originating from a self-amplified local dynamic instability. Because of this local dynamic instability, any initial small random thermal displacements of atoms can be amplified by a charge transfer of photoexcited carriers, which, in turn, creates a local self-trapping center for the excited carriers and yields the random nucleation seeds. Because a sufficient amount of photoexcited hot carriers must be cooled down to band edges before participating in the self-amplification of local lattice distortions, the time needed for hot carrier cooling is the response for the longer melting time scales at shorter laser wavelengths. This finding provides fresh insights into photoinduced ultrafast nonthermal melting.

42 ENGINEERING↗
DOE OSTI2020

Nonlinear optical control of chiral charge pumping in a topological Weyl semimetal

Solids with topologically robust electronic states exhibit unusual electronic and optical properties that do not exist in other materials. A particularly interesting example is chiral charge pumping, the so-called chiral anomaly, in recently discovered topological Weyl semimetals, where simultaneous application of parallel DC electric and magnetic fields creates an imbalance in the number of carriers of opposite topological charge (chirality). Here, using time-resolved terahertz measurements on the Weyl semimetal TaAs in a magnetic field, we optically interrogate the chiral anomaly by dynamically pumping the chiral charges and monitoring their subsequent relaxation of the nonequilibrium state. Theory based on Boltzmann transport shows that the observed effects originate from an optical nonlinearity in the chiral charge pumping process. Our measurements reveal that the nonequilibrium chiral excitation relaxation time is much greater than 1 ns. The observation of terahertz-controlled chiral carriers with long coherence times and topological protection suggests the application of Weyl semimetals for quantum optoelectronic technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Kinetic model development and Bayesian uncertainty quantification for the complete reduction of Fe-based oxygen carriers with CH 4 , CO, and H 2 for chemical looping combustion

In this work, three kinetic models are developed and calibrated for the complete multi-step reduction of an Fe-based oxygen carrier (OC) particle with CH 4 , CO, and H 2 , using data from thermogravimetric analysis. The complete reduction rate profiles exhibit complex dynamics whose trajectory is significantly different depending on the reducing gas. A Bayesian model building and parameter estimation framework is applied for simultaneous parameter and model structure uncertainty quantification. The final models show excellent agreement between model predictions and calibration data, as well as new data not used for calibration (for the reduction of the OC with CH 4 ). Parameter uncertainty is quantified by determining joint posterior distribution, and model structure uncertainty is addressed by incorporating Gaussian process stochastic functions (represented by Bayesian smoothing splines) into the kinetic models. The final kinetic models with discrepancy functions are readily employable in equation-oriented simulation and optimization platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dynamic Linking of Upstream Energy and Freight Demands for Bio and Fossil Energy Pathways in the Global Change Analysis Model

Comprehensive study of the environmental impacts associated with demand for an energy resource or carrier in any one sector requires a full consideration of the direct and indirect impacts on the rest of the regional and global energy system. It is important to consider the energy that is consumed in producing primary energy resources and energy consumed in transporting these energy resources internationally and domestically in order to produce a complete picture of these impacts. Biofuels are especially complex since they have feedbacks not just to the energy system but also to regional and global crop markets. Different modeling and analysis strategies have been applied to consider these impacts, which occur “upstream” of final energy consumption, with some success. Traditional life cycle models allow for rich technological detail in linking upstream impacts of energy demand with downstream final consumption; however, they cannot by themselves represent dynamic economic feedbacks across multiple sectors and regions over time. Computable general equilibrium (CGE) modeling does account for economic feedback among all sectors and regions; however, CGE modeling does not lend itself to physical representation of technological detail. Partial equilibrium (PE) modeling is a heterogeneous category describing economic models that focus on a subset of the economy, and they differ in coverage and ease in incorporating more sectors and economic links. In this study, we present a strategy for dynamically including the direct and indirect impacts of energy demand with physical and technology detail by explicitly adding these upstream energy and transportation links to GCAM, a PE model of global energy, land use, and emissions. We incorporate the following inter-sectoral linkages: energy inputs to crop production, energy inputs to fossil resource production, and freight transport requirements of energy and agricultural commodities. We assess the implications of explicitly including these links by measuring the global impacts of increased corn ethanol demand in the United States with and without these links included. Although the net global impact of the upstream links on energy and emissions are relatively modest in the scenarios we studied, the inclusion of these links illustrates interesting trade-offs in energy and transportation demand among fossil fuel and agriculture sectors. These sectoral interactions suggest that this level of modeling detail could be important in evaluating future analytical questions.

Sampedro Martinez de Estivariz, Jon↗
DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hund's metal physics: From SrNiO 2 to LaNiO 2

We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd 1-x Sr x NiO 2 , using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound SrNiO 2 , our calculations show that despite large charge-carrier doping from SrNiO 2 to LaNiO 2 , the Ni-3d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2p states and increased hybridization with the unoccupied La-5d states. Thus, using SrNiO 2 as a reference, La 1-x Sr x NiO 2 is naturally and conclusively found to be a multiorbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Finally, our results are in good agreement with the existing spectroscopic studies and make an essential step towards an understanding of the electronic structures of Nd 1-x Sr x NiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗