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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO 2 nanowire

Here, the behavior of water molecules on the surfaces of the TiO 2 nanowire grown in [0 0 1] direction has been investigated by combining theoretical calculations and experiments. Calculated UV–visible absorption spectra reproduce the main features of the experimental spectra. Computations predict that a photoexcitation followed by a sequence of relaxation events results in photoluminescence across the gap. TiO 2 nanowires in vacuum and aqueous environment exhibit different dynamics of photo-excited charge carriers. In water, computed relaxation of electrons (holes) is approximately 2 (4) times faster compared with vacuum environment. Faster relaxation of holes vs. electrons and specific spatial localization of holes result to formation of long lived charge transfer excitation with positive charge at the surface of the nanowire. Comparison of relaxation process in TiO 2 /water interfaces focusing on different surfaces and nanostructures has potential in identifying structural characteristics of TiO 2 materials important for efficient photo-electrochemical water splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Design of Zeeman spectroscopy experiment with magnetized silicon plasma generated in the laboratory

A laboratory measurement of the Zeeman effect in the soft X-ray range can be realized using a laser-produced strong magnetic field and laser-driven magnetic field compression. In this measurement, a pair of laser-driven capacitor-coil targets produces a spatially uniform seed magnetic field of several hundred Tesla, and a low-density SiO 2 foam is soaked in the magnetic field. Additionally, a strongly magnetized high-energy-density SiO 2 plasma is then produced by laser-driven compressions of both the foam and the magnetic field. According to a numerical hydrodynamic simulation, a >10 kT peak magnetic field is achievable with a 100 T seed magnetic field produced by the GEKKO-XII laser facility at Osaka University, Japan. The soft X-ray spectrum is calculated using the MASCB-PPPB code with plasma parameters obtained with the FLASH code. Zeeman splitting of the transition line from lithium-like Si ions of 1.2 eV is observed at 95.4 eV emission peak energy, which is observable even considering the Stark broadening and the spectral resolution of the spectrometer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Optimizing structured surfaces for diffractive waveguides

We introduce universal diffractive waveguide designs that can match the performance of conventional dielectric waveguides and achieve various functionalities. Optimized using deep learning, diffractive waveguides can be cascaded to form any desired length and are comprised of transmissive diffractive surfaces that permit the propagation of desired modes with low loss and high mode purity. In addition to guiding the targeted modes through cascaded diffractive units, we also developed various waveguide components and introduced bent diffractive waveguides, rotating the direction of mode propagation, as well as spatial and spectral mode filtering and mode splitting diffractive waveguide designs, and mode-specific polarization control. This framework was experimentally validated in the terahertz spectrum to selectively pass certain spatial modes while rejecting others. Without the need for material dispersion engineering diffractive waveguides can be scaled to operate at different wavelengths, including visible and infrared spectrum, covering potential applications in, e.g., telecommunications, imaging, sensing and spectroscopy.

Applied optics↗
DOE OSTI2014

Peculiarities of spectral properties of a one-dimensional photonic crystal with an anisotropic defect layer of the nanocomposite with resonant dispersion

We have studied the spectral properties of a one-dimensional photonic crystal with a structure defect that represents an anisotropic nanocomposite layer sandwiched between two multilayer dielectric mirrors. The nanocomposite consists of metallic nanoscale inclusions of orientationally ordered spheroidal shape, dispersed in a transparent matrix, and is characterised by an effective resonant permittivity. Each of the two orthogonal polarisations of probe radiation corresponds to a particular plasmon resonant frequency of the nanocomposite. The problem of calculating the transmittance spectrum of the waves with s- and p-polarisations for such structures is solved. Spectral manifestation of splitting of the defect mode depending on the structure parameters and volumetric fraction of the nanospheroids is studied. The essential dependence of the position of maxima of the defect modes in the bandgap of the photonic crystal and their splitting on the incidence angle, polarisation, and the ratio of lengths of the polar and equatorial semi-axes of the spheroidal nanoparticles is shown. (photonic crystals)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Inert scalar dark matter in an extra dimension inspired model

In this paper we analyze a dark matter model inspired by theories with extra dimensions. The dark matter candidate corresponds to the first Kaluza–Klein mode of an real scalar added to the Standard Model. The tower of new particles enriches the calculation of the relic abundance. For large mass splitting, the model converges to the predictions of the inert singlet dark matter model. For nearly degenerate mass spectrum, coannihilations increase the cross-sections used for direct and indirect dark matter searches. Moreover, the Kaluza–Klein zero mode can mix with the SM higgs and further constraints can be applied.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1966

Electronic spectrum of crystalline antimony.

Energy levels and interband oscillator strengths of antimony calculated in Brillouin zone by pseudopotential method, predicting polarization effects and spin-orbit splittings

BRILLOUIN ZONE↗
NASA NTRS1988

Initial high-degree p-mode frequency splittings from the 1988 Mt. Wilson 60-foot Tower Solar Oscillation Program

The initial frequency splitting results of solar p-mode oscillations obtained from the 1988 helioseismology program at the Mt. Wilson Observatory are presented. The frequency splittings correspond to the rotational splittings of sectoral harmonics which range in degree between 10 and 598. They were obtained from a cross-correlation analysis of the prograde and retrograde portions of a two-dimensional (t - v) power spectrum. This power spectrum was computed from an eight-hour sequence of full-disk Dopplergrams obtained on July 2, 1988, at the 60-foot tower telescope with a Na magneto-optical filter and a 1024x1024 pixel CCD camera. These frequency splittings have an inherently larger scatter than did the splittings obtained from earlier 16-day power spectra. These splittings are consistent with an internal solar rotational velocity which is independent of radius along the equatorial plane. The normalized frequency splittings averaged 449 + or - 3 nHz, a value which is very close to the observed equatorial rotation rate of the photospheric gas of 451.7 nHz.

Rhodes, Edward J., Jr.↗
DOE OSTI2014

Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k{sup →}) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg{sub 1−x}Cd{sub x}Te, and In{sub 1−x}Ga{sub x}As{sub y}P{sub 1−y} lattice matched to InP, as example of III–V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electronic and Optical Properties of a Semiconducting Spinel (Fe 2 CrO 4 )

Epitaxial chromium ferrite (Fe 2 CrO 4 ), prepared by state-of-the-art oxygen plasma assisted molecular beam epitaxy, is shown to exhibit unusual electronic transport properties driven by the crystallographic structure and composition of the material. By replacing 1/3 of the Fe cations with Cr converts the host ferrimagnet from a metal into a semiconductor by virtue of its fixed valence (3+); Cr substitutes for Fe at B sites in the spinel lattice. Conversely, replacing 2/3 of the Fe cations with Cr results in an insulator. Three candidate conductive paths, all involving electron hopping between Fe 2+ and Fe 3+ , are identified in Fe 2 CrO 4 . Moreover, Fe 2 CrO 4 is shown to be photoconductive across the visible portion of the electromagnetic spectrum. As a result, this material is of potential interest for important photo-electrochemical processes such as water splitting.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A 17 O paramagnetic NMR study of Sm 2 O 3 , Eu 2 O 3 , and Sm/Eu-substituted CeO 2

We report that paramagnetic solid-state NMR of lanthanide ( Ln ) containing materials can be challenging due to the high electron spin states possible for the Ln ƒ electrons, which result in large paramagnetic shifts, and these difficulties are compounded for 17 O due to the low natural abundance and quadrupolar character. In this work, we present examples of 17 O NMR experiments for lanthanide oxides and strategies to overcome these difficulties. In particular, we record and assign the 17 O NMR spectra of monoclinic Sm 2 O 3 and Eu 2 O 3 for the first time, as well as performing density functional theory (DFT) calculations to gain further insight into the spectra. The temperature dependence of the Sm 3+ and Eu 3+ magnetic susceptibilities are investigated by measuring the 17 O shift of the cubic sesquioxides over a wide temperature range, which reveal non-Curie temperature dependence due to the presence of low-lying electronic states. This behaviour is reproduced by calculating the electron spin as a function of temperature, yielding shifts which agree well with the experimental values. Using the understanding of the magnetic behaviour gained from the sesquioxides, we then explore the local oxygen environments in 15 at% Sm- and Eu-substituted CeO 2 , with the 17 O NMR spectrum exhibiting signals due to environments with zero, one and two nearest neighbour Ln ions, as well as further splitting due to oxygen vacancies. Finally, we extract an activation energy for oxygen vacancy motion in these systems of 0.35 ± 0.02 eV from the Arrhenius temperature dependence of the 17 O T1 relaxation constants, which is found to be independent of the Ln ion within error. Finally, the relation of this activation energy to literature values for oxygen diffusion in Ln -substituted CeO 2 is discussed to infer mechanistic information which can be applied to further develop these materials as solid-state oxide-ion conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Growth of centimeter-scale atomically thin MoS{sub 2} films by pulsed laser deposition

We are reporting the growth of single layer and few-layer MoS{sub 2} films on single crystal sapphire substrates using a pulsed-laser deposition technique. A pulsed KrF excimer laser (wavelength: 248 nm; pulse width: 25 ns) was used to ablate a polycrystalline MoS{sub 2} target. The material thus ablated was deposited on a single crystal sapphire (0001) substrate kept at 700 °C in an ambient vacuum of 10{sup −6} Torr. Detailed characterization of the films was performed using atomic force microscopy (AFM), Raman spectroscopy, UV-Vis spectroscopy, and photoluminescence (PL) measurements. The ablation of the MoS{sub 2} target by 50 laser pulses (energy density: 1.5 J/cm{sup 2}) was found to result in the formation of a monolayer of MoS{sub 2} as shown by AFM results. In the Raman spectrum, A{sub 1g} and E{sup 1}{sub 2g} peaks were observed at 404.6 cm{sup −1} and 384.5 cm{sup −1} with a spacing of 20.1 cm{sup −1}, confirming the monolayer thickness of the film. The UV-Vis absorption spectrum exhibited two exciton absorption bands at 672 nm (1.85 eV) and 615 nm (2.02 eV), with an energy split of 0.17 eV, which is in excellent agreement with the theoretically predicted value of 0.15 eV. The monolayer MoS{sub 2} exhibited a PL peak at 1.85 eV confirming the direct nature of the band-gap. By varying the number of laser pulses, bi-layer, tri-layer, and few-layer MoS{sub 2} films were prepared. It was found that as the number of monolayers (n) in the MoS{sub 2} films increases, the spacing between the A{sub 1g} and E{sup 1}{sub 2g} Raman peaks (Δf) increases following an empirical relation, Δf=26.45−(15.42)/(1+1.44 n{sup 0.9}) cm{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Concept for LEU Burst Reactor

Design and performance of a proposed LEU burst reactor are sketched. Salient conclusions reached are the following: size would be ~1,500 kg or greater, depending on the size of the central cavity; internal stresses during burst require split rings for relief; the reactor would likely require multiple control and safety rods for fine control; the energy spectrum would be comparable to that of HEU machines; and burst yields and steady-state power levels will be significantly greater in an LEU reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1988

The infrared spectrum of solid chlorotrifluoromethane

The infrared spectrum of solid chlorotrifluoromethane (CF3Cl) has been studied and compared with that of matrix-isolated CF3Cl. Crystal field splitting patterns of the strongest modes nu1 and nu4 suggest the crystal structure to be orthorhombic with a C(2v) factor group and two molecules per unit cell located on C(s) sites.

Frazier, D. O.↗
DOE OSTI2015

Examining Substrate-Induced Plasmon Mode Splitting and Localization in Truncated Silver Nanospheres with Electron Energy Loss Spectroscopy

In this paper, motivated by the need to study the size dependence of nanoparticle–substrate systems, we present a combined experimental and theoretical electron energy loss spectroscopy (EELS) study of the plasmonic spectrum of substrate-supported truncated silver nanospheres. This work spans the entire classical range of plasmonic behavior probing particles of 20–1000 nm in diameter, allowing us to map the evolution of localized surface plasmons into surface plasmon polaritons and study the size dependence of substrate-induced mode splitting. Finally, this work constitutes the first nanoscopic characterization and imaging of these effects in truncated nanospheres, setting the stage for the systematic study of plasmon-mediated energy transfer in nanoparticle–substrate systems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Line positions and intensities of the phosphine (PH 3 ) Pentad near 4.5μm

In order to improve the spectroscopic database for remote sensing of the giant planets, line positions and intensities are determined for the five bands (2ν 2 , ν 2 + ν 4 , 2ν 4 , ν 1 and ν 3 ) that comprise the Pentad of PH 3 between 1950 and 2450 cm -1 . Knowledge of PH 3 spectral line parameters in this region is important for the exploration of dynamics and chemistry on Saturn, (using existing Cassini/VIMS observations) and future near-IR data of Jupiter from Juno and ESA’s Jupiter Icy Moons Explorer (JUICE). For this study, spectra of pure PH 3 from two Fourier transform spectrometers were obtained: (a) five high-resolution (0.00223 cm -1 ), high signal-to-noise (~1800) spectra recorded at room temperature (298.2 K) with the Bruker IFS 125HR Fourier transform spectrometer (FTS) at the Pacific Northwest National Laboratory (PNNL), Richland, Washington and (b) four high-resolution (at 0.0115 cm -1 resolution), high signal-to-noise (~700) spectra recorded at room temperature in the region 1800–5200 cm -1 using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory (NSO) on Kitt Peak. Individual line parameters above 2150 cm -1 were retrieved by simultaneous multispectrum fittings of all five Bruker spectra, while retrievals with the four Kitt Peak spectra were done in the 1938–2168 cm -1 range spectrum by spectrum and averaged. In all, positions and intensities were obtained for more than 4400 lines. These included 53 A+A- split pairs of transitions (arising due to vibration–rotation interactions (Coriolis-type interaction) between the ν 3 and ν 1 fundamental bands) for K" = 3, 6, and 9. Over 3400 positions and 1750 intensities of these lines were ultimately identified as relatively unblended and modeled up to J = 14 and K = 12 with rms values of 0.00133 cm -1 and 7.7%, respectively. The PH 3 line parameters (observed positions and measured intensities with known quantum assignments) and Hamiltonian constants are reported. Finally, comparisons with other recent studies are discussed.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2023

Influence of local symmetry on lattice dynamics coupled to topological surface states

Herein we investigate coupled electron-lattice dynamics in the topological insulator Bi 2 Te 3 with time-resolved photoemission and time-resolved x-ray diffraction. It is well established that coherent phonons can be launched by optical excitation, but selection rules generally restrict these modes to zone-center wave vectors and Raman-active branches. We find that the topological surface state couples to additional modes, including a continuum of surface-projected bulk modes from both Raman and infrared branches, with possible contributions from surface-localized modes when they exist. Our calculations show that this surface vibrational spectrum occurs naturally as a consequence of the translational and inversion symmetries broken at the surface, without requiring the splitting-off of surface-localized phonon modes. The generality of this result suggests that coherent phonon spectra are useful by providing unique fingerprints for identifying surface states in more controversial materials. These effects may also expand the phase space for tailoring surface state wave functions via ultrafast optical excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Novel excitations near quantum criticality in geometrically frustrated antiferromagnet CsFeCl 3

The investigation of materials that exhibit quantum phase transition provides valuable insights into fundamental problems in physics. We present neutron scattering under pressure in a triangular-lattice antiferromagnet that has a quantum disorder in the low-pressure phase and a noncollinear structure in the high-pressure phase. The neutron spectrum continuously evolves through critical pressure; a single mode in the disordered state becomes soft with the pressure and it splits into gapless and gapped modes in the ordered phase. Extended spin-wave theory reveals that the longitudinal and transverse fluctuations of spins are hybridized in the modes because of noncollinearity, and previously unidentified magnetic excitations are formed. We report a new hybridization of the phase and amplitude fluctuations of the order parameter near a quantum critical point in a spontaneously symmetry-broken state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

On the Energy of a “One-Dimensional” Two-Electron Atom

Based on the perturbation theory and variational method long known for a “three-dimensional” atom, the ground and first excited state energies are calculated for a “one-dimensional” two-electron atom in the “one-dimensional ortho-helium” configuration, which can be obtained experimentally in principle, as has been already done for a Na Bose condensate, or produced in a super strong magnetic field B ≫ (2α){sup 2}B{sub 0} (B{sub 0} = m{sup 2}c{sup 3}/eħ ≈ 4.41 × 10{sup 13} G). The “screening constant” σ for this atom in the ground and excited states was about 0.20 and 0.17, 0.18, respectively, depending on the relative parity PP' of the electronic states, which is somewhat smaller than in “two-dimensional” and “three-dimensional” variants (in these cases, this constant in the ground state is almost the same and about 0.3). The frequencies of the main spectral lines of a “onedimensional” He atom representing a doublet split over the relative parity PP' are found. The presence of the close lines of this doublet in the emission spectrum of magnetars at frequencies ω{sub 1,2} ≈ {1.15; 1.17}α{sup 2}(c/λC) (α = e{sup 2}/ħc, λ{sub C} =ħ/mc) corresponding to the “one-dimensional ortho-helium” would suggest the existence of a superstrong magnetic field in such astrophysical objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗