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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Fabrication and single-electron-transfer operation of a triple-dot single-electron transistor

A triple-dot single-electron transistor was fabricated on silicon-on-insulator wafer using pattern-dependent oxidation. A specially designed one-dimensional silicon wire having small constrictions at both ends was converted to a triple-dot single-electron transistor by means of pattern-dependent oxidation. The fabrication of the center dot involved quantum size effects and stress-induced band gap reduction, whereas that of the two side dots involved thickness modulation because of the complex edge structure of two-dimensional silicon. Single-electron turnstile operation was confirmed at 8 K when a 100-mV, 1-MHz square wave was applied. Monte Carlo simulations indicated that such a device with inhomogeneous tunnel and gate capacitances can exhibit single-electron transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO 2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO 2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. To do so, we synthesized high quality VO 2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Imaging the oblique propagation of electrons in germanium crystals at low temperature and low electric field

Excited electrons in the conduction band of germanium collect into four energy minima, or valleys, in momentum space. These local minima have highly anisotropic mass tensors which cause the electrons to travel in directions which are oblique to an applied electric field at sub-Kelvin temperatures and low electric fields, in contrast to the more isotropic behavior of the holes. This experiment produces a full two-dimensional image of the oblique electron and hole propagation and the quantum transitions of electrons between valleys for electric fields oriented along the [0,0,1] direction. Charge carriers are excited with a focused laser pulse on one face of a germanium crystal and then drifted through the crystal by a uniform electric field of strength between 0.5 and 6 V/cm. The pattern of charge density arriving on the opposite face is used to reconstruct the trajectories of the carriers. Measurements of the two-dimensional pattern of charge density are compared in detail with Monte Carlo simulations developed for the Cryogenic Dark Matter Search (SuperCDMS) to model the transport of charge carriers in high-purity germanium detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Temperature dependent behavior of localized and delocalized electrons in nitrogen-doped 6H SiC crystals as studied by electron spin resonance

We have studied the temperature behavior of the electron spin resonance (ESR) spectra of nitrogen (N) donors in n-type 6H SiC crystals grown by Lely and sublimation sandwich methods (SSM) with donor concentration of 10{sup 17 }cm{sup −3} at T = 60–150 K. A broad signal in the ESR spectrum was observed at T ≥ 80 K with Lorentzian lineshape and g{sub ||} = 2.0043(3), g{sub ⊥} = 2.0030(3), which was previously assigned in the literature to the N donors in the 1s(E) excited state. Based on the analysis of the ESR lineshape, linewidth and g-tensor we attribute this signal to the conduction electrons (CE). The emergence of the CE ESR signal at T > 80 K was explained by the ionization of electrons from the 1s(A{sub 1}) ground and 1s(E) excited states of N donors to the conduction band while the observed reduction of the hyperfine (hf) splitting for the N{sub k1,k2} donors with the temperature increase is attributed to the motional narrowing effect of the hf splitting. The temperature dependence of CE ESR linewidth is described by an exponential law (Orbach process) with the activation energy corresponding to the energy separation between 1s(A{sub 1}) and 1s(E) energy levels for N residing at quasi-cubic sites (N{sub k1,k2}). The theoretical analysis of the temperature dependence of microwave conductivity measured by the contact-free method shows that due to the different position of the Fermi level in two samples the ionization of free electrons occurs from the energy levels of N{sub k1,k2} donors in Lely grown samples and from the energy level of N{sub h} residing at hexagonal position in 6H SiC grown by SSM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Intrinsic rotation drive by collisionless trapped electron mode turbulence

For this work, both the parallel residual stress and parallel turbulent acceleration driven by electrostatic collisionless trapped electron mode (CTEM) turbulence are calculated analytically using gyrokinetic theory. Quasilinear results show that the parallel residual stress contributes an outward flux of co-current rotation for normal magnetic shear and turbulence intensity profile increasing outward. This may induce intrinsic counter-current rotation or flattening of the co-current rotation profile. The parallel turbulent acceleration driven by CTEM turbulence vanishes, due to the absence of a phase shift between density fluctuation and ion pressure fluctuation. This is different from the case of ion temperature gradient turbulence, for which the turbulent acceleration can provide co-current drive for normal magnetic shear and turbulence intensity profile increasing outward. Its order of magnitude is predicted to be the same as that of the divergence of the residual stress [L. Wang and P. H. Diamond, Phys. Rev. Lett. 110, 265006 (2013)]. A possible connection of these theoretical results to experimental observations of electron cyclotron heating effects on toroidal rotation is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Electron and hole drift mobility measurements on methylammonium lead iodide perovskite solar cells

We report nanosecond domain time-of-flight measurements of electron and hole photocarriers in methylammonium lead iodide perovskite solar cells. The mobilities ranged from 0.06 to 1.4 cm{sup 2}/Vs at room temperature, but there is little systematic difference between the two carriers. We also find that the drift mobilities are dispersive (time-dependent). The dispersion parameters are in the range of 0.4–0.7, and they imply that terahertz domain mobilities will be much larger than nanosecond domain mobilities. The temperature-dependences of the dispersion parameters are consistent with confinement of electron and hole transport to fractal-like spatial networks within nanoseconds of their photogeneration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is “native” to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory — density functional theory, GW approximation and Bethe-Salpeter equation — are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.

Trevisanutto, Paolo E.↗
DOE OSTI2016

Optical and electronic properties of semiconducting Sn{sub 2}S{sub 3}

We report the electronic and optical properties of Sn{sub 2}S{sub 3} as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ∼1.75 eV. This is as a consequence of the Sn{sup 2+} s and Sn{sup 4+} s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn{sub 2}S{sub 3}. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn{sub 2}S{sub 3} shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Sensing ultrashort electronic coherent beating at conical intersections by single-electron pulses

In a theoretical study, we present an ultrafast technique for probing time-dependent molecular charge densities. An ultrafast optical pump first brings the molecule into an electronic nonstationary state. This is followed by coherent inelastic scattering of a broadband single-electron probe pulse with a variable delay T, which is detected spectrally. The technique is applied to reveal phase-sensitive background-free coherent electron beating in the conical intersection passage in uracil and reveals the otherwise elusive coherent beating of strongly coupled electrons and nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Wall heating by subcritical energetic electrons generated by the runaway electron avalanche source *

Abstract Subcritical energetic electrons (SEEs) produced by the runaway electron (RE) avalanche source at energies below the runaway threshold are found to be the primary contributor to surface heating of plasma-facing components (PFCs) during final loss events. This finding is supported by theoretical analysis, computational modeling with the Kinetic Orbit Runaway electrons Code (KORC), and qualitative agreement with DIII-D experimental observations. The avalanche source generates significantly more secondary electrons below the runaway threshold, which thermalize rapidly when well-confined. However, during a final loss event, the RE beam impacts the first wall, and SEEs are deconfined before they can thermalize. Additionally, because the energy deposition length decreases faster than energy, the deposited energy density, and thus the maximum PFC surface temperature change, is larger for SEEs than REs. KORC simulations employ an analytic first wall to model particle deconfinement onto a non-axisymmetric wall composed of individual tiles. PFC surface heating is calculated using a 1D model extended to include an energy-dependent deposition length scale. Simulations of DIII-D qualitatively agree with infrared (IR) imaging only when SEEs from the avalanche source are included. These results demonstrate that SEEs are the dominant contributor to PFC surface heating and indicate that the avalanche source plays a critical role in the PFC damage caused during final loss events. The prominence of SEEs also has important implications for interpreting IR imaging, one of the primary diagnostics for RE-wall interaction diagnosis, despite REs dominating the energy and current density. This result improves predictions of wall damage due to post-disruption REs to estimate material lifetime and design RE mitigation systems for ITER and future reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Improved quasiparticle self-consistent electronic band structure and excitons in β – LiGaO 2

The band structure of β–LiGaO 2 is calculated using the quasiparticle self-consistent QSGWˆ method where the screened Coulomb interaction Wˆ is evaluated including electron-hole interaction ladder diagrams and G is the one-electron Green's function. Improved convergence compared to previous calculations leads to a significantly larger band gap of about 7.0 eV. However, exciton binding energies are found to be large and lead to an exciton gap of about 6.0 eV if also a zero-point-motion correction of about –0.4 eV is included. Furthermore, these results are in excellent agreement with recent experimental results on the onset of absorption. Besides the excitons observed thus far, the calculations indicate the existence of a Rydberg-like series of exciton excited states, which is however modified from the classical Wannier exciton model by the anisotropies of the material and the more complex mixing of Bloch states in the excitons resulting from the Bethe-Salpeter equation. The exciton fine structure and the exciton wave functions are visualized and analyzed in various ways.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic field stabilized electron-hole liquid in indirect-band-gap A l x G a 1 - x As

An electron-hole liquid (EHL), a condensed liquidlike phase of free electrons and holes in a semiconductor, presents a unique system for exploring quantum many-body phenomena. And while the behavior of EHLs is generally understood, less attention has been devoted to systematically varying the onset of their formation and resulting properties. Here, we report on an experimental approach to tune the conditions of formation and characteristics using a combination of low excitation densities and high magnetic fields up to 90 T. Demonstration of this approach was carried out in indirect-band-gap A l 0.387 G a 0.613 As . EHL droplets can be nucleated from one of two multiexciton complex states depending on the applied excitation density. Furthermore, the excitation density influences the carrier density of the EHL at high magnetic fields, where filling of successive Landau levels can be controlled. The ability to manipulate the formation pathway, temperature, and carrier density of the EHL phase under otherwise fixed experimental conditions makes our approach a powerful tool for studying condensed carrier phases in further detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Electron-phonon ( e - ph ) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e - ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e - ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e - ph interactions in CES, using the framework of Hubbard-corrected density functional theory ( DFT + U ) and its linear response extension ( DFPT + U ), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e - ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e - ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e - ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Electronic Scanning Strategies in Adaptive Electrical Capacitance Volume Tomography: Tradeoffs and Prospects

Electrical Capacitance Volume Tomography (ECVT) has been applied for imaging of multiphase flows found in industrial applications. The ill-posed nature of the image reconstruction problem in ECVT and the consequent low resolution can be alleviated by employing electronic scanning enabled by electrode segmentation and reconfiguration during data acquisition. Here we study electronic scanning strategies that mimic physical rotation and shifting of the sensor along its symmetry axis. First, we study the feasibility of electronic scanning by analyzing the capacitance transducer circuit in SPICE. Then, we simulate electronic scanning using the finite element method for different electrode shapes, for which we compare the image reconstruction results and acquisition time. We find a noticeable improvement in image resolution for the scanning cases over conventional ECVT. Lastly, among the scanning cases, we emphasize a particular electrode shape that provides the best image resolution along with the minimal amount of acquisition time.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Comparison of film measurements and Monte Carlo simulations of dose delivered with very high-energy electron beams in a polystyrene phantom

Purpose: To measure radiation dose in a water-equivalent medium from very high-energy electron (VHEE) beams and make comparisons to Monte Carlo (MC) simulation results. Methods: Dose in a polystyrene phantom delivered by an experimental VHEE beam line was measured with Gafchromic films for three 50 MeV and two 70 MeV Gaussian beams of 4.0–6.9 mm FWHM and compared to corresponding MC-simulated dose distributions. MC dose in the polystyrene phantom was calculated with the EGSnrc/BEAMnrc and DOSXYZnrc codes based on the experimental setup. Additionally, the effect of 2% beam energy measurement uncertainty and possible non-zero beam angular spread on MC dose distributions was evaluated. Results: MC simulated percentage depth dose (PDD) curves agreed with measurements within 4% for all beam sizes at both 50 and 70 MeV VHEE beams. Central axis PDD at 8 cm depth ranged from 14% to 19% for the 5.4–6.9 mm 50 MeV beams and it ranged from 14% to 18% for the 4.0–4.5 mm 70 MeV beams. MC simulated relative beam profiles of regularly shaped Gaussian beams evaluated at depths of 0.64 to 7.46 cm agreed with measurements to within 5%. A 2% beam energy uncertainty and 0.286° beam angular spread corresponded to a maximum 3.0% and 3.8% difference in depth dose curves of the 50 and 70 MeV electron beams, respectively. Absolute dose differences between MC simulations and film measurements of regularly shaped Gaussian beams were between 10% and 42%. Conclusions: The authors demonstrate that relative dose distributions for VHEE beams of 50–70 MeV can be measured with Gafchromic films and modeled with Monte Carlo simulations to an accuracy of 5%. The reported absolute dose differences likely caused by imperfect beam steering and subsequent charge loss revealed the importance of accurate VHEE beam control and diagnostics.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

SU-F-SPS-05: Experimental Validation of Peripheral Dose Distribution of Electron Beams for Eclipse Electron Monte Carlo Algorithm

Purpose: In this study, the two available calculation algorithms of the Varian Eclipse treatment planning system(TPS), the electron Monte Carlo(eMC) and General Gaussian Pencil Beam(GGPB) algorithms were used to compare measured and calculated peripheral dose distribution of electron beams. Methods: Peripheral dose measurements were carried out for 6, 9, 12, 15, 18 and 22 MeV electron beams of Varian Triology machine using parallel plate ionization chamber and EBT3 films in the slab phantom. Measurements were performed for 6×6, 10×10 and 25×25cm{sup 2} cone sizes at dmax of each energy up to 20cm beyond the field edges. Using the same film batch, the net OD to dose calibration curve was obtained for each energy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. Dose distribution measured using parallel plate ionization chamber and EBT3 film and calculated by eMC and GGPB algorithms were compared. The measured and calculated data were then compared to find which algorithm calculates peripheral dose distribution more accurately. Results: The agreement between measurement and eMC was better than GGPB. The TPS underestimated the out of field doses. The difference between measured and calculated doses increase with the cone size. The largest deviation between calculated and parallel plate ionization chamber measured dose is less than 4.93% for eMC, but it can increase up to 7.51% for GGPB. For film measurement, the minimum gamma analysis passing rates between measured and calculated dose distributions were 98.2% and 92.7% for eMC and GGPB respectively for all field sizes and energies. Conclusion: Our results show that the Monte Carlo algorithm for electron planning in Eclipse is more accurate than previous algorithms for peripheral dose distributions. It must be emphasized that the use of GGPB for planning large field treatments with 6 MeV could lead to inaccuracies of clinical significance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Electronic Structure and Electronic Properties of PtSn{sub 4} Single Crystal

A topological semimetal PtSn{sub 4} single crystal is grown and the following properties are studied: its electrical resistivity in the temperature range from 4.2 to 300 K, galvanomagnetic properties at temperatures from 4.2 to 80 K and in magnetic fields of up to 100 kOe, and optical properties at room temperature. Theoretical calculations of the electronic structure are performed. It is shown that the residual resistivity is rather small: ρ{sub 0} = 0.47 μΩ cm, which is characteristic of a “good” metal. The ρ(T) dependence is of the metallic type, increasing monotonically with temperature. Analysis of the temperature dependences of the magnetoresistivity suggests that the Fermi surface of the PtSn{sub 4} compound may contain closed sheets. Studies of the Hall effect and the estimates made in the single-band model allowed us to conclude that the predominant type of current carriers are holes with concentration n = 6.8 × 10{sup 21} cm{sup –3} and mobility μ ≈ 1950 cm{sup 2}/(V s) at T = 4.2 K. It is shown that the optical properties of PtSn{sub 4} have features characteristic of “bad” metals. The calculation of the electronic structure of PtSn{sub 4} showed that, in general, this compound has a structure characteristic of metallic systems with a sufficiently large number of electronic states at the Fermi level, which is consistent with the experimental results on the electronic transport and optical properties of the PtSn{sub 4} single crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗