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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Generation and Study of Am(IV) by Temperature-Controlled Electron Pulse Radiolysis

Used nuclear fuel (UNF) separation techniques that strive to separate radiotoxic americium (Am) from trivalent lanthanide fission products through oxidation state control have increased research efforts surrounding Am(V) and Am(VI). However, equivalent knowledge of the tetravalent state, Am(IV), has remained elusive, particularly in conditions more representative of UNF reprocessing, i.e., in concentrated nitric acid (HNO3). With this in mind, we have used electron pulse radiolysis to study the radiation-induced redox reaction of Am(III) with the oxidizing nitrate radical (NO3?) in 6 M HNO3: Am(III) + NO3? ? Am(IV) + NO3? . These experiments enabled us to observe the growth and decay of Am(IV) in a concentrated acidic solution for the first time. The transient Am(IV) species was found to have a lifetime of ~16 µs?sufficiently long-lived to play a critical mechanistic role in UNF reprocessing systems. Additionally, we performed the first-ever temperature-dependent kinetics study of an actinide element, elucidating unprecedented Arrhenius and Eyring activation parameters for the reaction of Am(III) with NO3?. This new knowledge provides much-needed molecular-level insights into the radiation-induced behavior of Am.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene

Electron correlation in graphene is unique because of the interplay between the Dirac cone dispersion of π electrons and long-range Coulomb interaction. Because of the zero density of states at Fermi level, the random phase approximation predicts no metallic screening at long distance and low energy, so one might expect that graphene should be a poorly screened system. However, empirically graphene is a weakly interacting semimetal, which leads to the question of how electron correlations take place in graphene at different length scales. Here, we address this question by computing the equal time and dynamic structure factor S(q) and S(q,ω) of freestanding graphene using ab initio fixed-node diffusion Monte Carlo simulations and the random phase approximation. We find that the σ electrons contribute strongly to S(q,ω) for relevant experimental values of ω even at distances up to around 80 Å. These findings illustrate how the emergent physics from underlying Coulomb interactions results in the observed weakly correlated semimetal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Direct Nanoscale Characterization of Deep Levels in AgCuInGaSe 2 Using Electron Energy–Loss Spectroscopy in the Scanning Transmission Electron Microscope

A new experimental framework for the characterization of defects in semiconductors is demonstrated. Through the direct, energy-resolved correlation of three analytical techniques spanning six orders of magnitude in spatial resolution, a critical mid-bandgap electronic trap level (E V + 0.56 eV) within Ag 0.2 Cu 0.8 In 1–x Ga x Se 2 is traced to its nanoscale physical location and chemical source. This is achieved through a stepwise, site-specific correlated characterization workflow consisting of device-scale (≈1 mm 2 ) deep level transient spectroscopy (DLTS) to survey the traps present, scanning probe–based DLTS (scanning-DLTS) for mesoscale-resolved (hundreds of nanometers) mapping of the target trap state’s spatial distribution, and scanning transmission electron microscope based electron energy-loss spectroscopy (STEM-EELS) and X-ray energy-dispersive spectroscopy for nanoscale energy-, structure, and chemical-resolved investigation of the defect source. Furthermore, this first demonstration of the direct observation of sub-bandgap defect levels via STEM-EELS, combined with the DLTS methods, provides strong evidence that the longsuspected Cu In/Ga substitutional defects are indeed the most likely source of the E V + 0.56 eV trap state and serves as a key example of this approach for the fundamental identification of defects within semiconductors, in general.

14 SOLAR ENERGY↗
DOE OSTI2023

Detection of hot electrons originating from an upper valley at ∼1.7eV above the Γ valley in wurtzite GaN using electron emission spectroscopy

Using electron emission spectroscopy, measurement and analysis were conducted on the energy distribution of vacuum emitted electrons from electrically driven InGaN/GaN green (peak wavelengths 𝜆 ≈ 515nm) light-emitting diodes (LEDs) with and without a prewell superlattice (SL). Here, we report on the detection of a high-energy upper valley at ∼ 1.7eV above the Γ valley from samples with no prewell SL. We propose that these upper valley electrons originate predominantly from trap-assisted Auger recombination (TAAR) in green LEDs, as the intensity of these peaks is found to have quadratic dependence on the carrier density 𝑛 [see Espenlaub et al., J. Appl. Phys. 126, 184502 (2019)]. The high-energy upper valley peak was not observed in the sample with a prewell SL which is attributed to gettering by the prewell SL of still unidentified impurities that act as TAAR centers.

carrier generation & recombination↗
DOE OSTI2016

Electron holes in inhomogeneous magnetic field: Electron heating and electron hole evolution

Electron holes are electrostatic non-linear structures widely observed in the space plasma. In the present paper, we analyze the process of energy exchange between electrons trapped within electron hole, untrapped electrons, and an electron hole propagating in a weakly inhomogeneous magnetic field. We show that as the electron hole propagates into the region with stronger magnetic field, trapped electrons are heated due to the conservation of the first adiabatic invariant. At the same time, the electron hole amplitude may increase or decrease in dependence on properties of distribution functions of trapped and untrapped resonant electrons. The energy gain of trapped electrons is due to the energy losses of untrapped electrons and/or decrease of the electron hole energy. We stress that taking into account the energy exchange with untrapped electrons increases the lifetime of electron holes in inhomogeneous magnetic field. We illustrate the suggested mechanism for small-amplitude Schamel's [Phys. Scr. T2, 228–237 (1982)] electron holes and show that during propagation along a positive magnetic field gradient their amplitude should grow. Neglect of the energy exchange with untrapped electrons would result in the electron hole dissipation with only modest heating factor of trapped electrons. The suggested mechanism may contribute to generation of suprathermal electron fluxes in the space plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces

Kinetic models based on Fermi's Golden Rule are commonly employed to understand photoinduced electron transfer dynamics at molecule-semiconductor interfaces. Implicit in such second-order perturbative descriptions is the assumption that nuclear relaxation of the photoexcited electron donor is fast compared to electron injection into the semiconductor. This approximation breaks down in systems where electron transfer transitions occur on 100-fs time scale. Here, we present a fourth-order perturbative model that captures the interplay between time-coincident electron transfer and nuclear relaxation processes initiated by light absorption. The model consists of a fairly small number of parameters, which can be derived from standard spectroscopic measurements (e.g., linear absorbance, fluorescence) and/or first-principles electronic structure calculations. Insights provided by the model are illustrated for a two-level donor molecule coupled to both (i) a single acceptor level and (ii) a density of states (DOS) calculated for TiO{sub 2} using a first-principles electronic structure theory. These numerical calculations show that second-order kinetic theories fail to capture basic physical effects when the DOS exhibits narrow maxima near the energy of the molecular excited state. Overall, we conclude that the present fourth-order rate formula constitutes a rigorous and intuitive framework for understanding photoinduced electron transfer dynamics that occur on the 100-fs time scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural and electronic modification of photovoltaic SnS by alloying

Emergence of a terawatt scalable photovoltaic (PV) thin film technology is currently impeded by the limited supply of relatively rare elements like In or Te, which has spurred active research in recent years on earth-abundant PV materials. Instead of searching for alternative PV materials, we approach the problem here by structural modification through alloying of a known PV material, namely, tin sulfide. Although SnS is a strong visible light absorber that is naturally p-doped, its indirect band gap reduces the open circuit voltage of SnS-based solar cells. The anisotropic crystal structure results in undesirable anisotropic transport properties. Based on the observation that the isoelectronic sulfides MgS, CaS, and SrS assume the rock-salt structure, we use ab initio calculations to explore the structure and electronic properties of metastable Sn{sub 1−x}(II){sub x}S (II = Mg, Ca, Sr) alloys, finding that the isotropic rock-salt phase is stabilized above x = 0.2–0.3, and predicting direct band gaps in the range of interest for PV applications, i.e., 0.6–1.5 eV for Ca and Sr alloying. We subsequently synthesized such Sn{sub 1−x}(Ca){sub x}S films by pulsed laser deposition, confirmed the cubic rock-salt structure, and observed optical band gaps between 1.1 and 1.3 eV. These results highlight the potential of structural modification by alloying as a route to widen the otherwise limited materials base for promising earth-abundant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. II. In situ transmission electron microscopy study of deformation mechanism change of a Zr-2.5Nb alloy upon heavy ion irradiation

The effect of heavy-ion irradiation on deformation mechanisms of a Zr-2.5Nb alloy was investigated by using the in situ transmission electron microscopy deformation technique. The gliding behavior of prismatic 〈a〉 dislocations has been dynamically observed before and after irradiation at room temperature and 300 °C. Irradiation induced loops were shown to strongly pin the gliding dislocations. Unpinning occurred while loops were incorporated into or eliminated by 〈a〉 dislocations. In the irradiated sample, loop depleted areas with a boundary parallel to the basal plane trace were found by post-mortem observation after room temperature deformation, supporting the possibility of basal channel formation in bulk neutron irradiated samples. Strong activity of pyramidal slip was also observed at both temperatures, which might be another important mechanism to induce plastic instability in irradiated zirconium alloys. Finally, (011{sup ¯}1)〈01{sup ¯}12〉 twinning was identified in the irradiated sample deformed at 300 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2016

In situ electrochemical-electron spin resonance investigations of multi-electron redox reaction for organic radical cathodes

Organic radical batteries (ORBs) bearing robust radical polymers as energy storage species, are emerging promisingly with durable high energy and power characteristics by unique tunable redox properties. Here we report the development and application of in situ electrochemical-electron spin resonance (ESR) methodologies to identify the charge transfer mechanism of Poly(2,2,6,6- tetramethylpiperidinyloxy-4-yl methacrylate) (PTMA) based organic radical composite cathodes in the charge-discharge process of lithium half cells. The in situ experiments allow each electrochemical state to be associated with the chemical state (or environment) of the radical species upon the cell cycling. In situ ESR spectra of the composite cathode demonstrate a two-electron redox reaction of PTMA. Moreover, two different local environments of radical species are found in the composite electrode that includes both concentrated and isolated radicals. These two types of radicals show similarities during the redox reaction process while behave quite differently in the non-faradic reaction of ion sorption/desorption on the electrode surface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Monte Carlo Simulation of Electron Thermalization in Scintillator Materials: Implications for Scintillator Nonproportionality

The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. Details of the Monte Carlo model are presented along with results for thermalization time and distance distributions. These results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distances are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.

Phonons, radiation detection, scintillators, thema↗
DOE OSTI2014

Origin of electrons emitted into vacuum from InGaN light emitting diodes

The mechanism responsible for efficiency droop in InGaN light-emitting diodes (LEDs) has long been elusive due to indirect measurement techniques used for its identification. Auger recombination is unique among proposed efficiency droop mechanisms, in that it is the only mechanism capable of generating hot carriers. In a previous study [J. Iveland et al., Phys. Rev. Lett. 110, 177406 (2013)], we performed electron energy analysis of electrons emitted into vacuum from a forward biased InGaN LED that had been brought into negative electron affinity by cesiation. Three peaks were observed in the energy spectrum of vacuum emitted electrons. In this Letter, we unambiguously identify the origin of the peaks. The two higher energy peaks correspond to accumulation of electrons transported to the surface in the bulk Γ and side L conduction band valleys. The L-valley peak is a direct signature of a hot Auger electron population. The lower energy peak results from surface photoemission induced by the internal LED light emitted from the InGaN quantum wells. Two control experiments were performed. In the first, a simple GaN pn junction generated only a single Γ peak in electroemission. In the second, selective detection of the photoemission from an LED under modulated light excitation and DC electrical injection confirms that only the low energy peak is photogenerated and that LED light is incapable of generating Γ or L-valley peaks, the latter only occurring due to the Auger effect in the LED active region.

42 ENGINEERING↗
DOE OSTI2015

Multi-dimensional Vlasov simulations and modeling of trapped-electron-driven filamentation of electron plasma waves

Kinetic simulations of two-dimensional finite-amplitude electron plasma waves are performed in a one-wavelength long system. A systematic study of the most unstable linear sideband mode, in particular its growth rate γ and wavenumber k{sub y}, is carried out by scanning the amplitude and wavenumber of the initial wave. Simulation results are compared with numerical and analytical solutions to a two-dimensional nonlinear Schrödinger model [H. A. Rose and L. Yin, Phys. Plasmas 15, 042311 (2008)] and to the reduced model by Kruer et al. [Phys. Rev. Lett. 23, 838 (1969)] generalized to two dimensions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗