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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Buffer-eliminated, charge-neutral epitaxial graphene on oxidized 4H-SiC (0001) surface

Buffer-eliminated, charge-neutral epitaxial graphene (EG) is important to enhance its potential in device applications. Using the first principles Density Functional Theory calculations, we investigated the effect of oxidation on the electronic and structural properties of EG on 4H-SiC (0001) surface. Our investigation reveals that the buffer layer decouples from the substrate in the presence of both silicate and silicon oxy-nitride at the interface, and the resultant monolayer EG is charge-neutral in both cases. The interface at 4H-SiC/silicate/EG is characterized by surface dangling electrons, which opens up another route for further engineering EG on 4H-SiC. Dangling electron-free 4H-SiC/silicon oxy-nitride/EG is ideal for achieving charge-neutral EG.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ultrathin VO 2 Films on Functional Substrates

The metal–insulator transition (MIT) in vanadium dioxide (VO 2 ) thin films is strongly affected by grain size, thickness, and interfacial properties. Typically, a minimum thickness around 50 nm is required for VO 2 to exhibit a significant MIT when functional substrates like sapphire and silicon are used. Several works have shown that thin films below 20 nm, with up to 2–3 decades of change in the resistance across the MIT, can be achieved but require complex pre- or postprocessing of the samples. We show that predeposition substrate condition control facilitates the direct growth of VO 2 ultrathin 15 nm films, exhibiting a resistance change between 3 and 4 decades across the MIT. Our findings indicate that the interface between the film and the substrate is crucial in determining the initial growth layers and the structural evolution. With appropriate substrate surface treatment, the desired VO 2 MIT can be enhanced regardless of the substrate crystallographic orientation. Moreover, we propose a novel approach to obtain large resistance changes across the MIT in ultrathin VO 2 films by incorporating a predeposited 1.5 nm vanadium oxide buffer layer, thereby eliminating the need to use different materials or complex pre- or postprocessing of the samples. Here we also demonstrate that this method improves the transition of 25–50 nm VO 2 thin films on silicon substrates. Our study reveals a simple approach for direct growth of ultrathin VO 2 films exhibiting a significant MIT, which is commonly accepted unattainable over substrates of technological importance, such as sapphire and silicon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Investigation of Fission Product Interaction with the SiC Containment Layer of High Turnup TRISO Fuel Particles

Tri-structural Isotropic (TRISO) encapsulated fuel particles are used in high-temperature gas-cooled nuclear reactors. Fuel performance is limited by the propensity of metallic fission products to be released under high temperature testing to simulate hypothesized accident scenarios. The current particle design consists of a 350 μm or 425 μm UO{sub 2} or UCO fuel kernel surrounded by a 100μm porous carbon buffer layer, a 40μm inner pyrolytic carbon (IPyC) layer, a 35μm high-density silicon carbide (SiC) layer, and a 40μm outer pyrolytic carbon (OPyC) layer. Of interest is the fission product interaction with the SiC layer, which provides the most structural support and is the main barrier to the diffusion of fission products. Previous laboratory examination studies have indicated the release of Ag through seemingly intact particles and the localized corrosion of the SiC due to Pd. Although a number of studies have been conducted, the specifics of both the Ag and Pd reaction mechanisms, in addition to U and Pu, through SiC are currently not well understood. This work aims to understand the pathways and kinetics of these interactions under normal operation as well as accident conditions. In order to improve our understanding of this, we have the unique opportunity to examine irradiated TRISO particles to study post-irradiation effects on these materials. Experimental data is necessary to constrain the current models used to predict the behavior of fission products in the SiC layer of TRISO fuels. This work aims to understand the interaction of fission products with the SiC containment layer in TRISO particles. We have systematically examined three SiC shells from irradiated TRISO particles using XAFS, TEM, and EDS. Results indicate the formation of palladium silicides, and uranium and plutonium carbides. Additionally, silver is seen to be metallic. Preliminary microscopy results indicate fission products throughout the SiC layer of the TRISO particles, and microstructural changes have been observed between the as-irradiated and safety tested particles. These results have provided key information on the fission product transport behavior through irradiated SiC at varying temperatures. Knowledge of these reaction pathways will allow for better simulation of the long-term behavior of TRISO fuels. They may also suggest ways to modify the SiC layer to improve fuel performance and mitigate fission product release, which is critical for safety strategies required to commercialize these nuclear fuel technologies. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Epitaxial growth and electronic properties of mixed valence YbAl{sub 3} thin films

We report the growth of thin films of the mixed valence compound YbAl{sub 3} on MgO using molecular-beam epitaxy. Employing an aluminum buffer layer, epitaxial (001) films can be grown with sub-nm surface roughness. Using x-ray diffraction, in situ low-energy electron diffraction, and aberration-corrected scanning transmission electron microscopy, we establish that the films are ordered in the bulk as well as at the surface. Our films show a coherence temperature of 37 K, comparable to that reported for bulk single crystals. Photoelectron spectroscopy reveals contributions from both f{sup 13} and f{sup 12} final states establishing that YbAl{sub 3} is a mixed valence compound and shows the presence of a Kondo Resonance peak near the Fermi-level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Growth and properties of crystalline barium oxide on the GaAs(100) substrate

Growing a crystalline oxide film on III-V semiconductor renders possible approaches to improve operation of electronics and optoelectronics heterostructures such as oxide/semiconductor junctions for transistors and window layers for solar cells. We demonstrate the growth of crystalline barium oxide (BaO) on GaAs(100) at low temperatures, even down to room temperature. Photoluminescence (PL) measurements reveal that the amount of interface defects is reduced for BaO/GaAs, compared to Al{sub 2}O{sub 3}/GaAs, suggesting that BaO is a useful buffer layer to passivate the surface of the III-V device material. PL and photoemission data show that the produced junction tolerates the post heating around 600 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis of superconducting freestanding infinite-layer nickelate heterostructures on the millimetre scale

The development of superconductivity in infinite-layer nickelates through hole-doping relies on the controlled synthesis of Ni in a high oxidation state, followed by topotactic reduction to a very low oxidation state. So far, superconductivity has been realized only in epitaxial thin films. Here, in this work, we integrate these techniques with heterostructures that include an epitaxial soluble buffer layer, enabling the release of freestanding (Nd,Sr)NiO 2 heterostructures. The released heterostructures exhibit comparable structural and electronic properties to those of optimized thin films, with lateral dimensions ranging from millimetres to ~100 μm, depending on the degree of strain released with respect to the initial substrate. The changes in the superconducting transition temperature upon release of the heterostructure mirror those reported for variations in substrate and pressure, suggesting a common underlying response to strain in the infinite-layer nickelate superconductivity. These freestanding structures will facilitate a range of experimental studies without the constraints of substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic properties and interlayer coupling of epitaxial Co/Cu films on Si

Thin films of Co and Co/Cu/Co trilayers with wedged Cu interlayers were grown epitaxially on Cu buffer layers on hydrogen passivated Si(001) wafers. We find that single Co layers have a well-defined four-fold anisotropy but with smaller in-plane anisotropies than observed in Co grown on Cu crystals. Ruderman–Kittel–Kasuya–Yosida (RKKY) interlayer coupling is observed in one Co/Cu/Co sample which is the smoothest of the films as measured by atomic force microscopy. Some of the films also form a dot-like structure on the surface. Intermixing at elevated temperatures between the Cu buffer and Si limits the ability to form flat surfaces to promote RKKY coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Opportunities for Improving Photovoltaic Performance with Better Transparent Contacts

NREL and DOE recently held a workshop to assess the challenges, opportunities and potential impacts for improved transparent contacts (TCs) to positively impact current and emerging photovoltaic conversion technologies. Here, we report on the workshop outcomes based on the collective input and participation from industry, academia, national laboratories and DOE. A primary conclusion is that new emerging materials can have significant impacts on the overall performance, reliability and cost for commercial scale PV. One key observation is that TC's should no longer be thought of as a single-layer single-purpose material but as an integrated contact layer stack that includes a charge selective interface layer, a conducting layer and sometimes layers for reliability or light management. In addition, the long standing goal of developing of high performance atmospheric-pressure-processed TCs has finally been met by the rapidly improving Ag nanowire based composites with better than ITO performance from an all ink based process. Even the more conventional metal oxide materials are improving rapidly by introducing solution processed buffer layers, and even conductor layers. This rapid evolution has opened the way to high-throughput low-cost TC processing. Key desired metrics for TCs and approaches to achieving them are discussed.

14 SOLAR ENERGY↗
DOE OSTI2016

Spin-splitting in p-type Ge devices

Compressively strained Ge quantum well devices have a spin-splitting in applied magnetic field that is entirely consistent with a Zeeman effect in the heavy hole valence band. The spin orientation is determined by the biaxial strain in the quantum well with the relaxed SiGe buffer layers and is quantized in the growth direction perpendicular to the conducting channel. The measured spin-splitting in the resistivity ρ{sub xx} agrees with the predictions of the Zeeman Hamiltonian where the Shubnikov-deHaas effect exhibits a loss of even filling factor minima in the resistivity ρ{sub xx} with hole depletion from a gate field, increasing disorder or increasing temperature. There is no measurable Rashba spin-orbit coupling irrespective of the structural inversion asymmetry of the confining potential in low p-doped or undoped Ge quantum wells from a density of 6 × 10{sup 10} cm{sup −2} in depletion mode to 1.7 × 10{sup 11} cm{sup −2} in enhancement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

In-plane dielectric properties of epitaxial Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} thin films grown on GaAs for tunable device application

We have epitaxially deposited ferroelectric Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} (BST) thin films grown on GaAs substrate via SrTiO{sub 3} buffer layer by laser molecular beam epitaxy. Structural characteristics of the heterostructure were measured by various techniques. The in-plane dielectric properties of the heteroepitaxial structure under different applying frequency were investigated from -190 to 90 Degree-Sign C, indicating Curie temperature of the BST film to be around 52 Degree-Sign C. At room temperature, the dielectric constant of the heterostructure under moderate dc bias field can be tuned by more than 30% and K factor used for frequency agile materials is found to be close to 8. Our results offer the possibility to combine frequency agile electronics of ferroelectric titanate with the high-performance microwave capabilities of GaAs for room temperature tunable device application.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of Dy/Nd double layer on coercivity in Nd-Fe-B thin films

The Nd-Fe-B (t{sub NFB} = 30 nm)/[Dy (t{sub Dy} nm)/Nd (t{sub Nd} nm)] (t{sub Dy/Nd} = 20 nm) (thickness t{sub Dy} = 0–10 nm) thin films were deposited on Al{sub 2}O{sub 3}(0001) substrate and subsequently in-situ annealed at 470 °C. As-deposited Nd-Fe-B thin films with a highly perpendicular orientation of c-axis were deposited by introducing bcc-Mo(111) single crystal buffer layer. After post-annealing, the grain size of the Nd-Fe-B/Dy/Nd thin films with the t{sub Dy} = 10 nm and t{sub Nd} = 10 nm becomes large due to the Dy and the Nd atoms thermal diffusion, while DyFe{sub 2} and Dy oxide compounds are formed in Nd-Fe-B layers, which is confirmed by means of a combination of atomic force microscopy observation and X-ray diffraction measurement. The H{sub c} of Nd-Fe-B/Dy/Nd thin films with the t{sub Dy} = 10 nm and t{sub Nd} = 10 nm was approximately the same value of the Nd-Fe-B thin films without Dy/Nd double layer annealed at 470 °C. On the other hand, H{sub c} is enhanced to be about 22.1 kOe in the annealed Nd-Fe-B/Dy/Nd films with the t{sub Dy} = 0.8 nm and t{sub Nd} = 19.2 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of interfacial layer on the crystal structure of InAs/AlAs{sub 0.16}Sb{sub 0.84}/AlSb quantum wells

Ion channeling technique using MeV C{sup 2+} ions and high resolution X-ray diffraction were used to study the crystal quality of an InAs/AlSb-based quantum wells. We found that the InAs quality has a strong dependence on the type of the interface used. With the addition of the InSb-like interface, the crystal quality of the InAs channel was greatly improved. The InAs lattice was fully strained and aligned with the lattice of the buffer layer without any lattice relaxation. On the other hand, if the interface was of the AlAs type, the lattice of the InAs quantum well was relaxed and the crystal quality was poor. This explains why a superior InAs quantum well with high electron mobility and good surface morphology can be achieved with the use of the InSb interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Fission Product and Actinide Distribution in the SiC Layer of Fissioned Triso Fuel Particles

Tri-structural Isotropic (TRISO) encapsulated fuel particles are used in next generation high-temperature gas-cooled nuclear reactors. The integrity of the fuel over a wide range of temperatures is integral to the safety of an operating nuclear reactor. It has been observed that fission products are released at high temperatures that simulate hypothesized accident scenarios. The particles under study were from the AGR-1 fuel development and qualification program. They consist of an enriched UCO fuel kernel surrounded by a dense carbon buffer layer (100 {mu}m), an inner pyrolytic carbon (IPyC) layer (40 {mu}m), a silicon carbide (SiC) layer (35 {mu}m), and an outer pyrolytic carbon (OPyC) layer (40 {mu}m). The SiC layer acts as the main diffusion barrier to fission products, but has been demonstrated to fail due to release of Ag through intact particles and local corrosion from metallic fission products such as Pd. In this work, we use transmission electron microscopy and diffraction techniques to study the structure and dispersion of release products within the SiC of TRISO particles as a function of annealing temperature used to simulate margin temperatures for in-reactor accident scenarios. In order to improve our understanding of fission product retention as a function of temperature, we have the unique opportunity to examine irradiated, fissioned TRISO particles to study post-irradiation effects on these materials. This data will contribute to current models used to predict the behavior of fission products in the SiC layer of TRISO fuels.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2012

Microbeam, timing and signal-resolved studies of nuclear materials with synchrotron X-ray sources

The development of ultra-brilliant synchrotron X-ray sources enables characterization methods that are particularly important for nuclear materials. Here we discuss emerging synchrotron methods with unprecedented signal-to-noise, spatial and time resolution. Microprobe methods are discussed that extend virtually any X-ray characterization measurement to ultra-small sample volumes. This ability is critical to resolve heterogeneities in nuclear materials and for studies on volumes with vastly lower activity than are needed for traditional X-ray characterization. Specific methods discussed include microdiffraction for the characterization of local crystal structure and micro-spectroscopy techniques that allow for characterization of elemental distributions with sensitivity for daughter products, oxidation states and diffusion through buffer layers. Opportunities are also discussed that exploit the high brilliance and pulsed nature of synchrotron radiation to reduce backgrounds from sample radiation and to study materials dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

On the delta-type doping of GaAs-based heterostructures with manganese compounds

Heterostructures, which incorporate GaAs/InGaAs/GaAs quantum wells and are doped with spatially remote monatomic Mn layers, are formed on GaAs(001) substrate under conditions of multilayer buildup by the method of molecular-beam epitaxy. Combined studies of the obtained samples were performed by the method of secondary-ion mass spectrometry, by measurements of X-ray diffraction, and using a transmission electron microscope. The heterostructures under study with a doping impurity concentration amounting to 0.5 single layers are elastically stressed and demonstrate planar clearly defined interfaces without visible extended or point defects. A method for visualization of the distribution of the manganese concentration in the three-dimensional GaAs matrix in the vicinity of a quantum well is suggested. According to experimental results, there is a probability for manganese diffusion into the GaAs/InGaAs/GaAs quantum well when the critical thickness of the GaAs buffer layer is decreased to a value smaller than 3 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assessing the roles of Cu- and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations

Chalcopyrites are a demonstrated material platform for realizing efficient thin-film photovoltaics, with the most well known Cu(In,Ga)Se 2 (CIGS)-based solar cells exceeding 23%. Several factors, including flexibility in tuning the absorber bandgap, enhanced surface treatments, and the electrically benign nature of common defects are responsible for the existing high performance and future promise in chalcopyrite-based photovoltaic devices. The introduction of Cu-poor phases (also known as ordered-vacancy compounds or OVCs) between the absorber and buffer layers in CIGS solar cells is known to enhance device performance; however, the overall properties and role of OVCs remain poorly understood. Using first principles calculations based on the density functional theory with screened hybrid functionals, here we explore the electronic structure and stability of OVCs and their band offsets with defect-free chalcopyrite layers in Cu- and Ag-based compounds (ABX 2 where A=Cu, Ag; B=In, Ga, Al; and X=S, Se). Using AB 3 X 5 and AB 5 X 8 stoichiometries as model OVC systems, we report on the variation of the bandgap with the A/B ratio and discuss the trends in other Cu- and Ag-based chalcopyrites beyond CuInSe 2 . We find that the valence and conduction bands are lower in energy in OVCs with respect to the parent ABX 2 chalcopyrite owing to a reduced p–d interaction between X and A atoms. We additionally perform device-level simulations to assess the implications of the results, finding that the valence band offsets of OVCs are favorable, while the conduction band offsets of chalcopyrites beyond CuInSe 2 -based absorbers may be detrimental in conventional solar cell device designs.

14 SOLAR ENERGY↗
DOE OSTI2018

The Effect of Using Different Y{sub 2}O{sub 3} Layers on the Activation Energy and Irreversibility Line of MPMG YBCO Bulk at 1050 °C Growth Temperature

In this study, three kinds of YBCO samples which are named Y1, Y2 and Y3 were fabricated by a melt–powder–melt–growth (MPMG) method. The Y1 sample was placed into a platinum (Pt) crucible without Y{sub 2}O{sub 3}, the Y2 sample was located on a Al{sub 2}O{sub 3} crucible with a freely poured Y{sub 2}O{sub 3} powder and the Y3 sample was located on a Al{sub 2}O{sub 3} crucible with a 1-mm-thick buffer layer of Y{sub 2}O{sub 3}. YBCO samples were investigated by magnetoresistivity (ρ–T) measurements in dc magnetic fields (parallel to the c-axis) up to 5 T. The effect of the Y{sub 2}O{sub 3} layer on the activation energy and irreversible flux of the samples was studied. The activation energies (U) were determined using the Arrhenius activation energy law from ρ–T. The power law relationship for U with H{sup −α} was investigated. α was calculated to find out which defects were dominant in the samples. Irreversibility fields (H{sub irr}) and upper critical fields (H{sub c2}) were obtained using 10 and 90% criteria of the normal-state resistivity value from ρ–T curves. Irreversibility lines (ILs) were estimated from the equation H{sub irr} ∼ (1 − T{sub irr}(H)/T{sub irr}(0)){sup n}. The fitting results to giant flux creep and vortex glass models were discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dramatic enhancement of fullerene anion formation in polymer solar cells by thermal annealing: Direct observation by electron spin resonance

Using electron spin resonance (ESR), we clarified the origin of the efficiency degradation of polymer solar cells containing a lithium-fluoride (LiF) buffer layer created by a thermal annealing process after the deposition of an Al electrode (post-annealing). The device structure was indium-tin-oxide/ poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate)/poly (3-hexylthiophene):phenyl-C{sub 61}-butyric acid methyl ester (P3HT:PCBM)/LiF/Al. Three samples consisting of quartz/P3HT:PCBM/LiF/Al, quartz/P3HT:PCBM/Al, and quartz/PCBM/LiF/Al were investigated and compared. A clear ESR signal from radical anions on the PCBM was observed after LiF/Al was deposited onto a P3HT:PCBM layer because of charge transfer at the interface between the PCBM and the LiF/Al, which indicated the formation of PCBM{sup −}Li{sup +} complexes. The number of radical anions on the PCBM was enhanced remarkably by the post-annealing process; this enhancement was caused by the surface segregation of PCBM and by the dissociation of LiF at the Al interface by the post-annealing process. The formation of a greater number of anions enhanced the electron scattering, decreased the electron-transport properties of the PCBM molecules, and caused an energy-level shift at the interface. These effects led to degradation in the device performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗