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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Built-In Potential in Fe 2 O 3 -Cr 2 O 3 Superlattices for Improved Photoexcited Carrier Separation

We demonstrate that the different surface terminations exhibited by α-Fe2O3 (hematite) and α-Cr2O3 (eskolaite) in superlattices (SL) of these materials, synthesized with exquisite control by molecular beam epitaxy, determine the heterojunction interface structure and result in controllable, non-commutative band offset values. Precise atomic control of the interface structure allowed us to vary the valence band offset from 0.35 eV to 0.79 eV. This controllable band alignment can be harnessed to generate a built-in potential in Fe2O3-Cr2O3 SLs. For instance, in a 2.5-period SL, a built-in potential of 0.8 eV was realized as measured by x-ray photoelectron spectroscopy of Ti dopants as probe species. The high quality of the SL structure was confirmed by atom probe tomography and scanning transmission electron microscopy. Enhanced photocurrents were measured for a thick Fe2O3 epitaxial film capped with an (Fe2O3)3-(Cr2O3)3 SL; this enhancement was attributed to efficient electron-hole separation in the SL as a result of the band alignment. The Fe-O-Cr bonds at the SL interfaces also red-shifted the onset of photoconductivity to ~1.6 eV. Exploiting the band alignment and photoabsorption properties of Fe2O3-Cr2O3 SLs has the potential to increase the efficiency of hematite-based photoelectrochemical water splitting.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Intense combined source of neutrons and photons for interrogation based on compact deuteron RF accelerator

Interrogation of special nuclear materials can benefit from mobile sources providing significant fluxes of neutrons (10 8 /s at 2.5 MeV, 10 10 /s at 14.1 MeV) and of photons (>10 12 /s at 1-3 MeV). We propose a source that satisfies these requirements simultaneously plus also provides, via the reaction 11 B(d,n) 12 C(γ 15.1 ), a significant flux of 15-MeV photons, which are highly penetrating and optimal for inducing photo-fission in actinides. The source is based on a compact (< 5 m) deuteron RF accelerator that delivers an average current of a few mA of deuterons at 3-4 MeV to a boron target. The accelerator consists of a short RFQ followed by efficient inter-digital H-mode structures with permanent-magnet-quadrupole beam focusing [Kurennoy et al. (2012)], which suit perfectly for deuteron acceleration at low energies. Our estimates, based on recent measurements, indicate that the required fluxes of both neutrons and photons can be achieved at ~1 mA of 4-MeV deuterons. The goal of the proposed study is to confirm feasibility of the approach and develop requirements for future full system implementation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Nucleation of fcc Ta when heating thin films

Thin tantalum films have been studied during in-situ heating in a transmission electron microscope. Diffraction patterns from the as-deposited films were typical of amorphous materials. Crystalline grains were observed to form when the specimen was annealed in-situ at 450°C. Particular attention was addressed to the formation and growth of grains with the face-centered cubic (fcc) crystal structure. As a result, these observations are discussed in relation to prior work on the formation of fcc Ta by deformation and during thin film deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Directed Gas-Phase Formation of the 1-Cyanovinyl Radical (H 2 CCCN, X 2 A′) in the Interstellar Medium

The formation pathways to nitrogen-containing molecules and radicals are crucial to the understanding of the carbon–nitrogen chemistry in interstellar and atmospheric environments. While over 65 nitrogen-containing neutral species have been observed in deep space to date, their formation mechanisms─in particular, those of radical species─remain largely speculative. The crossed molecular beam technique in conjunction with electronic structure and statistical calculations was utilized to offer a detailed overview of the fundamental pathways in the gas-phase bimolecular reaction of ground-state atomic carbon (C, 3 P) with acetonitrile-d 3 (CD 3 CN, X 1 A 1 ) under single-collision conditions leading to the formation of the 1-cyanovinyl radical (D 2 CCCN, X 2 A′) coupled with deuterium atom loss. Here, the indirect reaction was initiated by barrierless carbon-atom addition, with the most probable route involving carbon addition across the carbon–nitrogen nitrile triple bond of acetonitrile, forming a three-membered ring intermediate followed by ring-opening and unimolecular decomposition via atomic deuterium loss from the C3 carbon atom. The reaction was overall exoergic, and intermediates and transition states lie lower in energy than the separated reactants, unlocking the reaction of carbon with acetonitrile in low-temperature environments such as cold molecular clouds, e.g., Taurus Molecular Cloud (TMC-1), and planetary atmospheres, e.g., Saturn’s moon Titan. In these environments, the 1-cyanovinyl radical may act as a building block for cyano-substituted polycyclic aromatic hydrocarbons and N-heterocycles, thus furthering our understanding of the complex carbon–nitrogen chemistry in deep space.

Chemical reactions↗
DOE OSTI2014

Reaction dynamics of the 4-methylphenyl radical (C 6 H 4 CH 3 ; p-tolyl) with isoprene (C 5 H 8 ) – formation of dimethyldihydronaphthalenes

We probed the reaction of the 4-methylphenyl radical with isoprene under single collision conditions at a collision energy of 58 kJ mol -1 by exploiting the crossed molecular beam technique. Supported by the electronic structure calculations, the reaction was found to initially lead to a van-der-Waals complex without any barrier which can then isomerize by addition of the 4-methylphenyl radical to any one of the four carbon atoms of the 1,3-butadiene moiety of isoprene. The initial addition products isomerize with formal addition products preferentially to C1 and C4 carbon atoms of the isoprene. These structures further isomerize via hydrogen migration and cyclization; the reaction is terminated by a hydrogen atom elimination from the 4-methylphenyl moiety via tight exit transition states leading to two dimethyl-dihydronaphthalene isomers as the dominating products. Here, this study presents one of the very first bimolecular reactions of the 4-methylphenyl radical with unsaturated hydrocarbons and opens a path for the investigation of this reaction class in future experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

X-ray diffraction and extended X-ray absorption fine structure study of epitaxial mixed ternary bixbyite Pr{sub x}Y{sub 2-x}O{sub 3} (x = 0-2) films on Si (111)

Ternary single crystalline bixbyite Pr{sub x}Y{sub 2-x}O{sub 3} films over the full stoichiometry range (x = 0-2) have been epitaxially grown on Si (111) with tailored electronic and crystallographic structure. In this work, we present a detailed study of their local atomic environment by extended X-ray absorption fine structure at both Y K and Pr L{sub III} edges, in combination with complementary high resolution x-ray diffraction measurements. The local structure exhibits systematic variations as a function of the film composition. The cation coordination in the second and third coordination shells changes with composition and is equal to the average concentration, implying that the Pr{sub x}Y{sub 2-x}O{sub 3} films are indeed fully mixed and have a local bixbyite structure with random atomic-scale ordering. A clear deviation from the virtual crystal approximation for the cation-oxygen bond lengths is detected. This demonstrates that the observed Vegard's law for the lattice variation as a function of composition is based microscopically on a more complex scheme related to local structural distortions which accommodate the different cation-oxygen bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Ultraviolet light-emitting diodes grown by plasma-assisted molecular beam epitaxy on semipolar GaN (2021) substrates

Multi-quantum well (MQW) structures and light emitting diodes (LEDs) were grown on semipolar (2021) and polar (0001) GaN substrates by plasma-assisted molecular beam epitaxy. The In incorporation efficiency was found to be significantly lower for the semipolar plane as compared to the polar one. The semipolar MQWs exhibit a smooth surface morphology, abrupt interfaces, and a high photoluminescence intensity. The electroluminescence of semipolar (2021) and polar (0001) LEDs fabricated in the same growth run peaks at 387 and 462 nm, respectively. Semipolar LEDs with additional (Al,Ga)N cladding layers exhibit a higher optical output power but simultaneously a higher turn-on voltage.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Structural enhancement of ZnO on SiO{sub 2} for photonic applications

Multi-layer thin films are often the basis of photonic devices. Zinc oxide (ZnO) with its excellent optoelectronic properties can serve as a high quality emitter in structures like microdisks or photonic crystals. Here, we present a detailed study on the enhancement of the structural properties of low-temperature MBE grown ZnO on silica (SiO{sub 2}). By thermal annealing a grain coalescence of the initially polycrystalline layer leads to an enhancement of the electronic structure, indicated by a blue shift of the photoluminescence (PL) signal maximum. Oxygen atmosphere during the annealing process prevents the creation of intrinsic defects by out-diffusion. Pre-annealing deposited SiO{sub 2} capping layers instead obstruct the recrystallization and lead to less intense emission. While thin capping layers partially detach from the ZnO film at high temperatures and cause higher surface roughness and the weakest emission, thicker layers remain smoother and exhibit a significantly stronger photoluminescence.

36 MATERIALS SCIENCE↗
DOE OSTI2013

GaAs single quantum dot embedded into AlGaAs nanowire

We report on a study of the photoluminescence spectra taken from quasi one-dimensional and quasi zero-dimensional semiconductor heterostructures. The structures were grown by molecular-beam epitaxy in (111) direction and were cylindrical nanowires based on AlGaAs, of 20 - 50 nm in diameter and 0.5 - 1 μm in length. Inside the nanowires contain one or two GaAs quantum dots, of 2 nm thick and 15 - 45 nm in diameter. We studied a single nanowire. The photoluminescence and photoluminescence excitation spectra were registered as a function of the intensity of optical excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nonlinear strain dependence of magnetic anisotropy in CoFe{sub 2}O{sub 4} films on MgO(001) substrates

CoFe{sub 2}O{sub 4} films were deposited on MgO(001) substrates using pulsed laser deposition with various laser energy densities. We found that the CoFe{sub 2}O{sub 4} films were grown in the (001) orientation and that the lattice constant of the CoFe{sub 2}O{sub 4} films was dependent on the laser energy densities. Perpendicular magnetic anisotropy (PMA) was observed, but the lattice strain dependence was not consistent with the phenomenological model in which the PMA is in proportion to the lattice strain. The lattice strain dependence of PMA was compared with an electron theory in which the spin-orbit interaction and the tetragonal crystal field in the electronic state of a single Co ion are considered. The experimental result does not contradict with the calculation, which shows that the magnetic anisotropy is not proportional to the lattice strain and asymmetric in respect to negative and positive lattice strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fabrication and orientation control of highly cation-ordered epitaxial PbSc{sub 0.5}Ta{sub 0.5}O{sub 3} thin films on Si (100)

Highly cation-ordered (100) and (110)-oriented PbSc{sub 0.5}Ta{sub 0.5}O{sub 3} (PST) films were deposited on buffered Si (100) substrates using pulsed laser deposition. Switching of crystal orientation from (100) to (110) was achieved by replacing the Si (100)/ZrO2:Y2O3 (100)/CeO2 (100)/LaNiO3 (100)/PST (100) heterostructure with Si (100)/ZrO2:Y2O3 (YSZ) (100)/SrRuO3 (110)/PST (110). The out-of-plane and in-plane crystal orientation and internal microstructure of (001) and (110) PST films were analyzed in detail by X-ray diffraction, pole figure measurements, and transmission electron microscopy. XRD superstructure reflections indicate that both (100) and (110) PST films are highly cation-ordered and transmission electron microscopy measurements show nano-domains of 15 nm size. The electrical measurements show that the PST films are ferroelectric and that the ferroelectric properties are linked to the microstructure. We have demonstrated the successful integration of PST films on Si substrates with control on growth orientation; this approach can be extended to other oxides to be integrated on silicon substrates for future device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electrical conduction of LiF interlayers in organic diodes

An interlayer of LiF in between a metal and an organic semiconductor is commonly used to improve the electron injection. Here, we investigate the effect of moderate bias voltages on the electrical properties of Al/LiF/poly(spirofluorene)/Ba/Al diodes by systematically varying the thickness of the LiF layer (2-50 nm). Application of forward bias V below the bandgap of LiF (V < E{sub g} ∼ 14 V) results in reversible formation of an electrical double layer at the LiF/poly(spirofluorene) hetero-junction. Electrons are trapped on the poly(spirofluorene) side of the junction, while positively charged defects accumulate in the LiF with number densities as high as 10{sup 25}/m{sup 3}. Optoelectronic measurements confirm the built-up of aggregated, ionized F centres in the LiF as the positive trapped charges. The charged defects result in efficient transport of electrons from the polymer across the LiF, with current densities that are practically independent of the thickness of the LiF layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Band offset studies in pulse laser deposited Zn{sub 1−x}Cd{sub x}O/ZnO hetero-junctions

The valence and conduction band offsets of Zn{sub 1−x}Cd{sub x}O/ZnO hetero-junctions deposited by pulsed laser deposition technique were estimated by X-ray photoelectron, valence band, and UV-visible spectroscopy. Type-II band alignment (staggered gap) with ratios of conduction band to valence band offsets (ΔE{sub C}/ΔE{sub V}) was found to be 0.77 and 0.59 for Zn{sub 0.95}Cd{sub 0.05}O/ZnO and Zn{sub 0.90}Cd{sub 0.10}O/ZnO hetero-structures, respectively, which can be used in longer wavelength regime optoelectronic devices. The higher value of valence band offset as compared to conduction band offset suggests that the transport at interface is mainly due to electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Characterizing the structure of topological insulator thin films

We describe the characterization of structural defects that occur during molecular beam epitaxy of topological insulator thin films on commonly used substrates. Twinned domains are ubiquitous but can be reduced by growth on smooth InP (111)A substrates, depending on details of the oxide desorption. Even with a low density of twins, the lattice mismatch between (Bi, Sb){sub 2}Te{sub 3} and InP can cause tilts in the film with respect to the substrate. We also briefly discuss transport in simultaneously top and back electrically gated devices using SrTiO{sub 3} and the use of capping layers to protect topological insulator films from oxidation and exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Highly efficient and two-photon excited stimulated Rayleigh-Bragg scattering in organic solutions

The properties of backward stimulated Rayleigh-Bragg scattering (SRBS) in three highly two-photon active AF-chromophores solutions in tetrahydrofuran (THF) have been investigated using 816-nm and 8-ns pump laser beam. The nonlinear reflectivity R, spectral structure, temporal behavior, and phase-conjugation capability of the backward SRBS output have been measured, respectively. Under the same experimental condition, the pump threshold for SRBS in three solution samples can be significantly (∼one order of magnitude) lower than that for stimulated Brillouin scattering (SBS) in the pure solvent (THF). With the optimized concentration value and at a moderate pump energy (∼1.5 mJ) level, the measured nonlinear reflectivity was R ≥ 35% for the 2 cm-long solution sample, while for the SBS from a pure solvent sample of the same length was R ≈ 4.7%. The peculiar features of very low pump threshold, no spectral shift, tolerant pump spectral linewidth requirement (≤1 cm{sup −1}), and phase-conjugation capability are favorable for those nonlinear photonics applications, such as highly efficiency phase-conjugation reflectors for high-brightness laser oscillator/amplifier systems, special imaging through turbid medium, self-adaptive remote optical sensing, as well as for optical rangefinder and lidar systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Pulsed laser deposition of niobium nitride thin films

Niobium nitride (NbN{sub x}) films were grown on Nb and Si(100) substrates using pulsed laser deposition. NbN{sub x} films were deposited on Nb substrates using PLD with a Q-switched Nd:YAG laser (λ = 1064 nm, ∼40 ns pulse width, and 10 Hz repetition rate) at different laser fluences, nitrogen background pressures and deposition substrate temperatures. When all the fabrication parameters are fixed, except for the laser fluence, the surface roughness, nitrogen content, and grain size increase with increasing laser fluence. Increasing nitrogen background pressure leads to a change in the phase structure of the NbN{sub x} films from mixed β-Nb{sub 2}N and cubic δ-NbN phases to single hexagonal β-Nb{sub 2}N. The substrate temperature affects the preferred orientation of the crystal structure. The structural and electronic, properties of NbN{sub x} deposited on Si(100) were also investigated. The NbN{sub x} films exhibited a cubic δ-NbN with a strong (111) orientation. A correlation between surface morphology, electronic, and superconducting properties was found. The observations establish guidelines for adjusting the deposition parameters to achieve the desired NbN{sub x} film morphology and phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Heat conduction in multifunctional nanotrusses studied using Boltzmann transport equation

Materials that possess low density, low thermal conductivity, and high stiffness are desirable for engineering applications, but most materials cannot realize these properties simultaneously due to the coupling between them. Nanotrusses, which consist of hollow nanoscale beams architected into a periodic truss structure, can potentially break these couplings due to their lattice architecture and nanoscale features. In this work, we study heat conduction in the exact nanotruss geometry by solving the frequency-dependent Boltzmann transport equation using a variance-reduced Monte Carlo algorithm. We show that their thermal conductivity can be described with only two parameters, solid fraction and wall thickness. Our simulations predict that nanotrusses can realize unique combinations of mechanical and thermal properties that are challenging to achieve in typical materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗