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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Hot-electron effects during reactive scattering of H 2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

The breakdown of the Born–Oppenheimer approximation gives rise to nonadiabatic effects in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear which factors quantitatively determine whether these effects measurably contribute to surface reactivity in catalysis and photo/electrochemistry. Here, we systematically investigate hot electron effects during H 2 scattering from Ag(111) using electronic friction theory. We combine first-principles calculations of tensorial friction by time-dependent perturbation theory based on density functional theory and an analytical neural network representation, to overcome the limitations of existing approximations and explicitly simulate mode-specific nonadiabatic energy loss during molecular dynamics. Despite sizable hot-electron-induced energy loss, no measurable nonadiabatic effects can be found for H 2 scattering on Ag(111). This is in stark contrast to previous reports for vibrationally excited H 2 scattering on Cu(111). By detailed analysis of the two systems, we attribute this discrepancy to a subtle interplay between the magnitude of electronic friction along intramolecular vibration and the shape of the potential energy landscape that controls the molecular velocity at impact. On the basis of this characterization, we offer guidance for the search of highly nonadiabatic surface reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Self-consistent modelling of electrochemical strain microscopy in mixed ionic-electronic conductors: Nonlinear and dynamic regimes

The frequency dependent Electrochemical Strain Microscopy (ESM) response of mixed ionic-electronic conductors is analyzed within the framework of Fermi-Dirac statistics and the Vegard law, accounting for steric effects from mobile donors. The emergence of dynamic charge waves and nonlinear deformation of the surface in response to bias applied to the tip-surface junction is numerically explored. The 2D maps of the strain and concentration distributions across the mixed ionic-electronic conductor and bias-induced surface displacements are calculated. The obtained numerical results can be applied to quantify the ESM response of Li-based solid electrolytes, materials with resistive switching, and electroactive ferroelectric polymers, which are of potential interest for flexible and high-density non-volatile memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Contactless measurement of equilibrium electron concentrations in n -type InAs/InAs1−xSbx type-II superlattices

Measurements of the equilibrium majority carrier electron concentration (n0) in narrow-bandgap n-type InAs/InAs1−xSbx type-II superlattices are made using contactless time-resolved microwave reflectance (TMR). By calibrating TMR decays to the number of optically injected electron-hole pairs, direct conversion to carrier lifetimes as a function of excited carrier density is made and allowing for accurate measurement of n0. The temperature dependence of both n0 and the intrinsic carrier density (ni) are measured using this method, where n0 = 1 × 1015 cm−3 and ni = 1.74 × 1011 cm−3 at 100 K. These results provide non-destructive insight into critical parameters that directly determine infrared photodetector dark diffusion current.

Olson, B. V. (ORCID:0000000314212541)↗
DOE OSTI2016

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Rugged spin-polarized electron sources based on negative electron affinity GaAs photocathode with robust Cs 2 Te coating

Photocathodes capable of providing high intensity and highly spin-polarized electron beams with long operational lifetimes are of great interest for the next generation nuclear physics facilities like Electron Ion Colliders. Here, we report on GaAs photocathodes activated by Cs 2 Te, a material well known for its robustness. GaAs activated by Cs 2 Te forms Negative Electron Affinity, and the lifetime for extracted charge is improved by a factor of 5 compared to that of GaAs activated by Cs and O 2 . The spin polarization of photoelectrons was measured using a Mott polarimeter and found to be independent from the activation method, thereby shifting the paradigm on spin-polarized electron sources employing photocathodes with robust coatings.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Temperature dependence of secondary electron emission: A new route to nanoscale temperature measurement using scanning electron microscopy

Scanning electron microscopy (SEM) is ubiquitous for imaging but is not generally regarded as a tool for thermal measurements. Here, the temperature dependence of secondary electron (SE) emission from a sample's surface is investigated. Spatially uniform SEM images and the net charge flowing through a sample were recorded at different temperatures to quantify the temperature dependence of SE emission and electron absorption. The measurements also demonstrated charge conservation during thermal cycling by placing the sample inside a Faraday cup to capture the emitted SEs and back-scattered electrons from the sample. The temperature dependence of SE emission was measured for four semiconducting materials (Si, GaP, InP, and GaAs) with response coefficients found to be of magnitudes ~100-1000 ppm/K. The detection limits for temperature changes were no more than ±8 °C for 60 s acquisition time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Determination of electronic band structure by electron holography of etched-and-regrown interfaces in GaN p-i-n diodes

The electrostatic potential variation across etched-and-regrown GaN p-i-n diodes for power electronics has been studied using electron holography in a transmission electron microscope. The potential profiles have been correlated with the composition profiles of Mg, Si, and O obtained by secondary ion mass spectroscopy. Electronic charges obtained from the potential profiles correlate well with the presence of Si and O impurities at regrown interfaces. The overlap of Mg and Si when Mg doped GaN is grown directly over an etched undoped GaN surface results in the formation of a highly doped p-n junction. The introduction of a thin undoped layer over the etched GaN surface prevents the formation of such a junction as the regrowth interface is moved away from the Mg-doped GaN, and results in diodes with improved reverse leakage currents, close to the best values of continuously grown p-i-n diodes. Potential profiles of continuously grown (not etched) p-i-n diodes are compared to those of etched-and-regrown diodes.

Alugubelli, Shanthan R. (ORCID:000000020202727X)↗
DOE OSTI2020

Liquid-phase mega-electron-volt ultrafast electron diffraction

The conversion of light into usable chemical and mechanical energy is pivotal to several biological and chemical processes, many of which occur in solution. To understand the structure–function relationships mediating these processes, a technique with high spatial and temporal resolutions is required. Here, we report on the design and commissioning of a liquid-phase mega-electron-volt (MeV) ultrafast electron diffraction instrument for the study of structural dynamics in solution. Limitations posed by the shallow penetration depth of electrons and the resulting information loss due to multiple scattering and the technical challenge of delivering liquids to vacuum were overcome through the use of MeV electrons and a gas-accelerated thin liquid sheet jet. To demonstrate the capabilities of this instrument, the structure of water and its network were resolved up to the 3rd hydration shell with a spatial resolution of 0.6 Å; preliminary time-resolved experiments demonstrated a temporal resolution of 200 fs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Coherent high-power RF wakefield generation by electron bunch trains in a metamaterial structure

In this paper, we present an experimental study of coherent high-power wakefield generation in a metamaterial (MTM) structure at 11.7 GHz by 65 MeV electron bunch trains at the Argonne Wakefield Accelerator (AWA), following a previous experiment, the Stage-I experiment, at the AWA. Both the Stage-II experiment, reported in this paper, and the Stage-I experiment were conducted using MTM structures, which are all-metal periodic structures with the period being much smaller than the wavelength. Differences between the two experiments include (1) structure length (Stage-I 8 cm and Stage-II 20 cm); (2) number of bunches used to excite the structure (Stage-I with two bunches, up to 85 nC of total charge; Stage-II with eight bunches, up to 224 nC of total charge); and (3) highest peak power measured (Stage-I 80 MW in a 2 ns pulse and Stage-II 380 MW in a 10 ns pulse). High-power radio frequency pulses were generated by reversed Cherenkov radiation of the electron beam due to the negative group velocity in the MTM structures. Because the radiation is coherent, a train of bunches with a proper spacing can build up to achieve a high peak power. The observed output power levels are very promising for future applications in direct collinear wakefield acceleration or in transfer to a second accelerator for two-beam acceleration.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic heat generation in semiconductors: Non-equilibrium excitation and evolution of zone-edge phonons via electron–phonon scattering in photo-excited germanium

We investigate experimentally and using first-principles theory the generation of phonons and the relaxation of carriers on picosecond timescales across the Brillouin zone of photo-excited Ge by inter-valley electron–phonon scattering. The phonons generated are typical of those generated in semiconductor devices, contributing to the accumulation of heat within the material. We simulate the time-evolution of phonon populations, based on first-principles band structure and electron–phonon and phonon–phonon matrix elements, and compare them to data from time-resolved x-ray diffuse scattering experiments, performed at the Linac Coherent Light Source x-ray free-electron laser facility, following photo-excitation by a 50 fs near-infrared optical pulse. We show that the intensity of the non-thermal x-ray diffuse scattering signal, which is observed to grow substantially near the L-point of the Brillouin zone over 3–5 ps, is due to phonons generated by scattering of carriers between the Δ and L valleys. These phonons have low group velocities, resulting in a heat bottleneck. With the inclusion of phonon decay through 3-phonon processes, the simulations also account for other non-thermal features observed in the x-ray diffuse scattering intensity, which are due to anharmonic phonon–phonon scattering of the phonons initially generated by electron–phonon scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Biocompatible and totally disintegrable semiconducting polymer for ultrathin and ultralightweight transient electronics

Significance Organic electronics, particularly polymers, can be synthesized and processed with low temperatures and, more importantly, have the potential to be environmentally benign candidates for electronic applications. However, there has been no report of totally decomposable polymer semiconductors. Their availability will enable low-cost and fully disintegrable transient electronics. We have developed an innovative concept based on imine chemistry that allows totally disintegrable and biocompatible semiconducting polymers. Using an ultrathin biodegradable substrate, we successfully fabricated polymer transistors and logic circuits that show high performance and are ultralightweight, but they can be fully disintegrable. Our work significantly advances organic materials to enable environmentally friendly and biointegrated electronic applications.

Lei, Ting↗
DOE OSTI2021

Two-dimensional electronic–vibrational sum frequency spectroscopy for interactions of electronic and nuclear motions at interfaces

Significance Electronic–vibrational couplings are pivotal in many photo-induced processes at interfaces and surfaces. Two-dimensional electronic–vibrational sum frequency generation spectroscopy is a unique tool to decipher electronic–vibrational couplings for excited states of molecules at interfaces and surfaces, enabling the correlation of photo-induced electronic–vibrational manifolds with their subsequent time evolution of high-frequency vibrational modes. This technique is especially powerful to monitor ultrafast processes such as charge transfer, energy transfer, proton transfer, and proton-coupled charge transfer at interfaces and surfaces on a real-time basis.

Deng, Gang-Hua↗
DOE OSTI2021

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗
DOE OSTI2016

Deep data mining in a real space: Separation of intertwined electronic responses in a lightly doped BaFe 2 As 2

Electronic interactions present in material compositions close to the superconducting dome play a key role in the manifestation of high-T c superconductivity. In many correlated electron systems, however, the parent or underdoped states exhibit strongly inhomogeneous electronic landscape at the nanoscale that may be associated with competing, coexisting, or intertwined chemical disorder, strain, magnetic, and structural order parameters. Here we demonstrate an approach based on a combination of scanning tunneling microscopy/spectroscopy and advanced statistical learning for an automatic separation and extraction of statistically significant electronic behaviors in the spin density wave regime of a lightly (~1%) gold-doped BaFe 2 As 2 . Lastly, we show that the decomposed STS spectral features have a direct relevance to fundamental physical properties of the system, such as SDW-induced gap, pseudogap-like state, and impurity resonance states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Electron ITB formation in EAST high poloidal beta plasmas under dominant electron heating

Abstract Plasma confinement and transport in tokamaks play a crucial role in the development of high poloidal beta steady-state operation scenarios. Therefore, it is very important to study the relevant mechanism of internal transport barriers (ITBs), which can help plasmas to obtain better confinement in order to achieve higher fusion gain. This paper mainly introduces the analysis of the characteristics of electron heat transport of discharges with ITB in high β P operation regime in Experimental Advanced Superconducting Tokamak (EAST). Based on the statistical analysis of stable discharges with β P > 1.5, it is found that there is an obvious bifurcation of the normalised electron temperature gradient (ETG) ( R / L T e ) in the range of β P = 2–2.2. Then the discharges of lower β P ( β P < 2, where the value of β P is below the bifurcation threshold) and of higher β P ( β P > 2.2, where the value of β P is above the threshold) were selected for analysis. The diagnostic data provided by Thomson scattering, x-ray crystal spectrometry and charge exchange recombination spectroscopy are used to provide reliable parameter profiles and then combined with the data of external magnetic probe measurements and the polarisation interferometer diagnosis system to fully reconstruct the balance. A relevant plasma current calculation model is used to calculate and analyse the current density profiles and power deposition, and then the transport analysis is carried out. Interestingly, in the higher β P discharges, it is found that the turbulence intensity provided by the CO 2 laser collective scattering system gradually decreases and the normalised ETG R / L T e gradually increases. It is also found that the electron heat transport coefficient decreases in the discharge with higher β P and the growth rate of the electron-scale turbulence calculated by transport gyro-Landau fluid (TGLF) is significantly reduced. Meanwhile, similar conclusions are also obtained in the discharges when the β P is further increased.

Wang, Z. H. (ORCID:0009000203431036)↗
DOE OSTI2017

The electronics, trigger and data acquisition system for the liquid argon time projection chamber of the DarkSide-50 search for dark matter

The DarkSide-50 experiment at the Laboratori Nazionali del Gran Sasso is a search for dark matter using a dual phase time projection chamber with 50 kg of low radioactivity argon as target. Light signals from interactions in the argon are detected by a system of 38 photo-multiplier tubes (PMTs), 19 above and 19 below the TPC volume inside the argon cryostat. We describe the electronics which processes the signals from the photo-multipliers, the trigger system which identifies events of interest, and the data-acquisition system which records the data for further analysis. The electronics include resistive voltage dividers on the PMTs, custom pre-amplifiers mounted directly on the PMT voltage dividers in the liquid argon, and custom amplifier/discriminators (at room temperature). After amplification, the PMT signals are digitized in CAEN waveform digitizers, and CAEN logic modules are used to construct the trigger, the data acquisition system for the TPC is based on the Fermilab "artdaq" software. The system has been in operation since early 2014.

Agnes, P.↗
DOE OSTI2018

A terahertz pump mega-electron-volt ultrafast electron diffraction probe apparatus at the SLAC Accelerator Structure Test Area facility

Here, we describe a new experimental setup capable of measuring structural dynamics following intense terahertz excitation. This system, developed at the SLAC Accelerator Structure Test Area facility, uses a high-energy ultrafast laser to produce intense terahertz pulses and femtosecond electron bunches that are accelerated to mega-electron-volt kinetic energies. The focused terahertz pulses have electric fields in excess of 600 kV/cm, and the resulting structural dynamics can be followed by electron diffraction. We also present some examples demonstrating its implementation where interactions between the THz pulses and the electron bunch are used to characterize the spatial and temporal characteristics of the THz field.

42 ENGINEERING↗
DOE OSTI2024

Large Angle Rocking Beam Electron Diffraction Utilizing Electron Direct Detector

Electron diffraction of a crystal is fundamentally a function of the potential of that crystal. The intensity of electron diffraction patterns is, as a result, sensitive to the charge density of atoms and bonding inside crystals. Experimentally, the traditional method to probe this information is quantitative Convergent Beam Electron Diffraction (CBED). Quantitative CBED or QCEBD is a method which uses dynamic diffraction theory to quantify CBED intensities and to extract information about crystal structure and bonding. The sensitivity of dynamical scattering is leveraged to measure crystal symmetry and crystal structure factors. At its limit, electron structure factors are measured at high accuracy allowing access to chemical bonding information, which corroborate theoretical calculations through multipole model refinements of the experimental charge density. The primary limit to QCBED is the requirement of a non-overlapping convergent beam. This subsequently limits QCBED to crystals with small unit cells which are stable under the focused probe.

Busch, Robert↗