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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Incorporation of La in epitaxial SrTiO{sub 3} thin films grown by atomic layer deposition on SrTiO{sub 3}-buffered Si (001) substrates

Strontium titanate, SrTiO{sub 3} (STO), thin films incorporated with lanthanum are grown on Si (001) substrates at a thickness range of 5–25 nm. Atomic layer deposition (ALD) is used to grow the La{sub x}Sr{sub 1−x}TiO{sub 3} (La:STO) films after buffering the Si (001) substrate with four-unit-cells of STO deposited by molecular beam epitaxy. The crystalline structure and orientation of the La:STO films are confirmed via reflection high-energy electron diffraction, X-ray diffraction, and cross-sectional transmission electron microscopy. The low temperature ALD growth (∼225 °C) and post-deposition annealing at 550 °C for 5 min maintains an abrupt interface between Si (001) and the crystalline oxide. Higher annealing temperatures (650 °C) show more complete La activation with film resistivities of ∼2.0 × 10{sup −2} Ω cm for 20-nm-thick La:STO (x ∼ 0.15); however, the STO-Si interface is slightly degraded due to the increased annealing temperature. To demonstrate the selective incorporation of lanthanum by ALD, a layered heterostructure is grown with an undoped STO layer sandwiched between two conductive La:STO layers. Based on this work, an epitaxial oxide stack centered on La:STO and BaTiO{sub 3} integrated with Si is envisioned as a material candidate for a ferroelectric field-effect transistor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Unipolar resistive switching in metal oxide/organic semiconductor non-volatile memories as a critical phenomenon

Diodes incorporating a bilayer of an organic semiconductor and a wide bandgap metal oxide can show unipolar, non-volatile memory behavior after electroforming. The prolonged bias voltage stress induces defects in the metal oxide with an areal density exceeding 10{sup 17 }m{sup −2}. We explain the electrical bistability by the coexistence of two thermodynamically stable phases at the interface between an organic semiconductor and metal oxide. One phase contains mainly ionized defects and has a low work function, while the other phase has mainly neutral defects and a high work function. In the diodes, domains of the phase with a low work function constitute current filaments. The phase composition and critical temperature are derived from a 2D Ising model as a function of chemical potential. The model predicts filamentary conduction exhibiting a negative differential resistance and nonvolatile memory behavior. The model is expected to be generally applicable to any bilayer system that shows unipolar resistive switching.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Study of nanocomposites based on iron oxides and pectin

Mössbauer and X-ray diffraction study of nanocomposites based on iron oxides and pectin (PC) was carried out involving magnetization measurements. The concentrations of PC in nanocomposites varied from 0 to 10%. Mössbauer investigations of nanocomposites were carried out in the temperature range from 5 to 300 K. Many-state superparamagnetic relaxation model was used for spectra fitting. The magnetization, M(T,H), was measured in the temperature interval of 80-300 K and magnetic field up to 10 kOe. Formation of the 'iron-polymer' interface was not observed. Particle sizes were estimated using the Mössbauer and X-ray powder diffraction data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The influence of electron energy quantization in a space-charge region on the accumulation capacitance of InAs metal-oxide-semiconductor capacitors

The influence of electron energy quantization in a space-charge region on the accumulation capacitance of the InAs-based metal-oxide-semiconductor capacitors (MOSCAPs) has been investigated by modeling and comparison with the experimental data from Au/anodic layer(4-20 nm)/n-InAs(111)A MOSCAPs. The accumulation capacitance for MOSCAPs has been calculated by the solution of Poisson equation with different assumptions and the self-consistent solution of Schrödinger and Poisson equations with quantization taken into account. It was shown that the quantization during the MOSCAPs accumulation capacitance calculations should be taken into consideration for the correct interface states density determination by Terman method and the evaluation of gate dielectric thickness from capacitance-voltage measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Amorphous oxide alloys as interfacial layers with broadly tunable electronic structures for organic photovoltaic cells

In diverse classes of organic optoelectronic devices, controlling charge injection, extraction, and blocking across organic semiconductor– inorganic electrode interfaces is crucial for enhancing quantum efficiency and output voltage. To this end, the strategy of inserting engineered interfacial layers (IFLs) between electrical contacts and organic semiconductors has significantly advanced organic light-emitting diode and organic thin film transistor performance. For organic photovoltaic (OPV) devices, an electronically flexible IFL design strategy to incrementally tune energy level matching between the inorganic electrode system and the organic photoactive components without varying the surface chemistry would permit OPV cells to adapt to ever-changing generations of photoactive materials. Here we report the implementation of chemically/environmentally robust, low-temperature solution-processed amorphous transparent semiconducting oxide alloys, In-Ga-O and Ga-Zn-Sn-O, as IFLs for inverted OPVs. Lastly, continuous variation of the IFL compositions tunes the conduction band minima over a broad range, affording optimized OPV power conversion efficiencies for multiple classes of organic active layer materials and establishing clear correlations between IFL/photoactive layer energetics and device performance.

25 ENERGY STORAGE↗
DOE OSTI2014

Role of interface structure and chemistry in resistive switching of NiO nanocrystals on SrTiO{sub 3}

Nickel oxide (NiO) nanocrystals epitaxially grown on (001) strontium titanate (SrTiO{sub 3}) single crystal substrates were characterized to investigate interface morphology and chemistry. Aberration corrected high angle annular dark field scanning transmission electron microscopy reveals the interface between the NiO nanocrystals and the underlying SrTiO{sub 3} substrate to be rough, irregular, and have a lower average atomic number than the substrate or the nanocrystal. Energy dispersive x-ray spectroscopy and electron energy loss spectroscopy confirm both chemical disorder and a shift of the energy of the Ti L{sub 2,3} peaks. Analysis of the O K edge profiles in conjunction with this shift, implies the presence of oxygen vacancies at the interface. This sheds light into the origin of the previously postulated minority carriers’ model to explain resistive switching in NiO [J. Sullaphen, K. Bogle, X. Cheng, J. M. Gregg, and N. Valanoor, Appl. Phys. Lett. 100, 203115 (2012)].

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interfacial characterization of alumina-to-alumina joints fabricated using silver–copper–titanium interlayers

Two Ag–Cu–Ti interlayers with different compositions (Ag–35.3Cu–1.75Ti and Ag–26.7Cu–4.5Ti) were used to join sintered polycrystalline Al{sub 2}O{sub 3} having different amounts of porosity to investigate the effect of titanium and porosity contents on evolution of interfacial chemistry and microstructures. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy dispersive spectroscopy (EDS) were used to characterize the interfacial microstructure. Two reaction layers, Ti{sub 2}O and Cu{sub 3}Ti{sub 3}O, were found at the interface of Ag–Cu–Ti interlayers and Al{sub 2}O{sub 3} using a series of simulated and experimental selected area diffraction patterns (SADP) of TEM and EDS. The total thickness of Ti{sub 2}O and Cu{sub 3}Ti{sub 3}O reaction layers at the interfaces increases with increasing amounts of Ti in the Ag–Cu–Ti interlayers but is independent of the porosity content in the Al{sub 2}O{sub 3}. Two possible formation mechanisms of Ti{sub 2}O and Cu{sub 3}Ti{sub 3}O reaction layers at the interface of Ag–Cu–Ti interlayers and Al{sub 2}O{sub 3} have been proposed based on the interfacial characterization performed in the present study. - Highlights: • Effect of alumina porosity and % Ti in interlayer on interface structure delineated • SEM, EDS, XRD, TEM with SADP used to delineate phases, compositions, crystallography • Ti{sub 2}O and Cu{sub 3}Ti{sub 3}O reaction layers identified and their formation mechanisms proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stabilizing and understanding the interface between nickel-rich cathode and PEO-based electrolyte by lithium niobium oxide coating for high-performance all-solid-state batteries

The pursuit of high energy density and safe lithium ion batteries (LIBs) is the urgent goal for the development of next-generation electric vehicles (EVs). All-solid-state batteries (ASSBs) with the combination of poly(ethylene oxide) (PEO)-based solid polymer electrolyte (SPE) and Ni-rich lithium nickel manganese cobalt oxide LiNi0.8Mn0.1Co0.1O2 (NMC811) cathode are promising candidates for EVs due to their improved energy density and safety. However, the low electrochemical oxidation window of PEO-based SPE and the instability of NMC811 at the charge/discharge process seriously restrict the battery performance. Herein, a high voltage stable solid-state electrolyte layer lithium niobium oxide (LNO) is coated on the NMC811 electrode surface by atomic layer deposition for stabilizing NMC811-PEO solid polymer batteries. Electrochemical tests show that LNO coating can stabilize the NMC811 active materials and mitigate the decomposition of SPE upon the cycling process, rendering a good performance of NMC811-PEO solid polymer battery. Mechanism studies by SEM, STEM, XAS, and XPS disclose that the uncoated NMC811 suffers from chemomechanical degradations along with oxygen release triggering the decomposition of SPE, which results in unstable cathodic electrolyte interphase. With LNO coating, chemomechanical degradations and oxygen release are inhibited and the decomposition of SPE is mitigated. This paper renders a stable and high-performance high-energy-density SSB for high voltage application, which paves the way toward next-generation solid-state LIBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Novel architectures for stabilization of Mn-rich cathodes: a high-valent approach to interfaces

Lithium- and manganese-rich (LMR) layered oxides continue to generate significant interest as promising, earth-abundant cathode materials for next-generation Li-ion batteries. In spite of their attractive capacity and cost advantages, a few long-standing challenges still hamper their widespread adoption, with manganese dissolution being one of the most persistent and vexing issues. In the present study, we explore the incorporation of Sb5+ as a high-valent cation and exploit its ability to form unique lithium-rich surface and grain-boundary structures that can integrate directly with the LMR lattice. When synthesized under appropriate conditions, Sb5+ orders strongly with Li+ to form localized Li+–Sb5+ motifs, which play a key role in restructuring the surface and grain-boundary regions. These restructured regions act as protective, stabilizing entities that substantially suppress electrolyte-driven side reactions, reduce impedance growth, limit manganese dissolution, and help retain cyclable lithium during long-term electrochemical cycling. Further improvements of the electrochemical performance of Sb-treated LMR were achieved using a well-known additive to mitigate Mn dissolution and highlight the synergistic effects of combined strategies. Overall, this work showcases how high-valent elements such as Sb5+ can help tailor the surface and intergranular regions and work in synergy with other modifiers (e.g. electrolyte additives), enhancing the cycle life and practical viability of LMR cathodes for use in graphite-based full cells.

Mallick, Subhadip [Argonne National Laboratory (AN↗
DOE OSTI2023

Epitaxial Multifunctional Oxide Heterostructures (DOE Final Technical Report)

The conducting interface that forms between the two band insulators LaAlO 3 (LAO) and SrTiO 3 (STO) continues to attract tremendous attention nearly 15 years after its discovery. Until recently, most of the work on this system has been done in samples grown in the (001) crystal orientation. More recently, interest has focused on samples grown in the (110) and (111) crystal orientations. While the underlying cubic crystal structure is the same, the lattice symmetry at the interface in each case is different, raising the possibility of different properties. In particular, the symmetry of the Ti atoms at the (111) interface is hexagonal, similar to graphene, leading to predictions of topological properties of the band structure. The major part of this proposal is devoted to exploring the properties of (111) LAO/STO interfaces and (111) (La 0.3 Sr 0.7 )(Al 0.65 Ta 0.35 )/STO (LSAT/STO) interfaces, where we have recently discovered interesting new effects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced methanol production from photothermal CO 2 reduction via multilevel interface design

Photothermal CO 2 hydrogenation is a promising route to produce methanol as a sustainable liquid solar fuel. However, most existing catalysts require a combination of solar irradiation and additional heat input to achieve a satisfactory reaction rate. For the few that can be driven solely by light, their reaction rates are one order of magnitude lower. We develop a photothermal catalyst with multilevel interfaces that achieves improved methanol production from photothermal CO 2 hydrogenation without external heat. The catalyst features a layered structure comprising Cu/ZnO/Al 2 O 3 (CZA) covered by oxidized carbon black (oCB), where the oCB/CZA interface promotes efficient heat generation and transfer, and the Cu/oxide interface contributes to high catalytic activity. Under a mild pressure of 8 bar, our oCB/CZA catalyst shows a methanol selectivity of 64.7% with a superior production rate of 4.91 mmol·g cza −1 ·h −1 , at least one order of magnitude higher than other photothermal catalysts solely driven by light. This work demonstrates a photothermal catalyst design strategy for liquid solar fuel production.

CO2 hydrogenation↗
NASA NTRS1985

Thermal barrier coating life prediction model development

A methodology was established to predict thermal barrier coating life in an environment simulative of that experienced by gas turbine airfoils. Specifically, work is being conducted to determine failure modes of thermal barrier coatings in the aircraft engine environment. Analytical studies coupled with appropriate physical and mechanical property determinations are being employed to derive coating life prediction model(s) on the important failure mode(s). An initial review of experimental and flight service components indicates that the predominant mode of TBC failure involves thermomechanical spallation of the ceramic coating layer. This ceramic spallation involves the formation of a dominant crack in the ceramic coating parallel to and closely adjacent to the metal-ceramic interface. Initial results from a laboratory test program designed to study the influence of various driving forces such as temperature, thermal cycle frequency, environment, and coating thickness, on ceramic coating spalling life suggest that bond coat oxidation damage at the metal-ceramic interface contributes significantly to thermomechanical cracking in the ceramic layer. Low cycle rate furnace testing in air and in argon clearly shows a dramatic increase of spalling life in the non-oxidizing environments.

Sheffler, K. D.↗
DOE OSTI2014

Interface control of ferroelectricity in LaNiO{sub 3}-BaTiO{sub 3} superlattices

LaNiO{sub 3}-BaTiO{sub 3} superlattices with different types of interfaces are studied from first-principles density-functional theory. It is revealed that the ferroelectricity in the superlattice with (NiO{sub 2}){sup −}/(BaO){sup 0} interfaces is enhanced from that of the superlattice with (LaO){sup +}/(TiO{sub 2}){sup 0} interfaces. The origin lies at the polar discontinuity at the interface, which makes the holes localized within the (NiO{sub 2}){sup −}/(BaO){sup 0} interface, but drives a penetration of electrons into BaTiO{sub 3} component near (LaO){sup +}/(TiO{sub 2}){sup 0} interface. Our calculations demonstrate an effective avenue to the robust ferroelectricity in BaTiO{sub 3} ultrathin films.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigation of significantly high barrier height in Cu/GaN Schottky diode

Current-voltage (I-V) measurements combined with analytical calculations have been used to explain mechanisms for forward-bias current flow in Copper (Cu) Schottky diodes fabricated on Gallium Nitride (GaN) epitaxial films. An ideality factor of 1.7 was found at room temperature (RT), which indicated deviation from thermionic emission (TE) mechanism for current flow in the Schottky diode. Instead the current transport was better explained using the thermionic field-emission (TFE) mechanism. A high barrier height of 1.19 eV was obtained at room temperature. X-ray photoelectron spectroscopy (XPS) was used to investigate the plausible reason for observing Schottky barrier height (SBH) that is significantly higher than as predicted by the Schottky-Mott model for Cu/GaN diodes. XPS measurements revealed the presence of an ultrathin cuprous oxide (Cu{sub 2}O) layer at the interface between Cu and GaN. With Cu{sub 2}O acting as a degenerate p-type semiconductor with high work function of 5.36 eV, a high barrier height of 1.19 eV is obtained for the Cu/Cu{sub 2}O/GaN Schottky diode. Moreover, the ideality factor and barrier height were found to be temperature dependent, implying spatial inhomogeneity of barrier height at the metal semiconductor interface.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Materials Science of Electrodes and Interfaces for High-Performance Organic Photovoltaics

The science of organic photovoltaic (OPV) cells has made dramatic advances over the past three years with power conversion efficiencies (PCEs) now reaching ~12%. The upper PCE limit of light-to-electrical power conversion for single-junction OPVs as predicted by theory is ~23%. With further basic research, the vision of such devices, composed of non-toxic, earth-abundant, readily easily processed materials replacing/supplementing current-generation inorganic solar cells may become a reality. Organic cells offer potentially low-cost, roll-to-roll manufacturable, and durable solar power for diverse in-door and out-door applications. Importantly, further gains in efficiency and durability, to that competitive with inorganic PVs, will require fundamental, understanding-based advances in transparent electrode and interfacial materials science and engineering. This team-science research effort brought together an experienced and highly collaborative interdisciplinary group with expertise in hard and soft matter materials chemistry, materials electronic structure theory, solar cell fabrication and characterization, microstructure characterization, and low temperature materials processing. We addressed in unconventional ways critical electrode-interfacial issues underlying OPV performance -- controlling band offsets between transparent electrodes and organic active-materials, addressing current loss/leakage phenomena at interfaces, and new techniques in cost-effective low temperature and large area cell fabrication. The research foci were: 1) Theory-guided design and synthesis of advanced crystalline and amorphous transparent conducting oxide (TCO) layers which test our basic understanding of TCO structure-transport property relationships, and have high conductivity, transparency, and tunable work functions but without (or minimizing) the dependence on indium. 2) Development of theory-based understanding of optimum configurations for the interfaces between oxide electrodes/interfacial layers and OPV active layer organic molecules/polymers. 3) Exploration and perfection of new processing strategies and cell architectures for the next-generation, large-area flexible OPVs. The goal has been to develop for the solar energy community the fundamental scientific understanding needed to design, fabricate, prototype, and ultimately test high-efficiency cells incorporating these new concepts. We achieved success in all of these directions.

14 SOLAR ENERGY↗
DOE OSTI2025

Understanding how defects and dopant atoms in copper surface oxides affect reactivity

Copper and its oxides are key catalytic materials, on which reactions often occur at the metal/oxide interface. Here, in this work, we directly connect the induction period observed during methanol-driven reduction of thin-film copper oxides to their atomic-scale structural order. Using temperature-programmed desorption (TPD) methanol titrations combined with scanning tunneling microscopy, we show that highly ordered oxide phases – particularly the “29” structure with its low defect density – exhibit long induction periods and initially low reactivity. The induction period, defined as the number of methanol TPD cycles required to reach half of the maximum formaldehyde yield, scales with oxide order and oxygen coverage. Enhanced reactivity of well-ordered oxides emerges only after repeated methanol adsorption/desorption cycles generate oxygen vacancies and new Cu(111)/Cu x O interfacial sites. In contrast, disordered or sub-stoichiometric oxides, which contain more intrinsic defects and interfaces, are active from the first TPD cycle. We further examine how dilute Pt and Rh dopants influence oxide order and reactivity: 1% Pt increases defect density and catalytic activity, while 1% Rh promotes oxide ordering and longer induction periods. These findings demonstrate that dilute alloying provides a potential method for tuning the structure and reactivity of Cu(111)/Cu x O interfaces.

Cu(111)Methanol oxidation↗
DOE OSTI2013

Heteroepitaxial Ge-on-Si by DC magnetron sputtering

The growth of Ge on Si(100) by DC Magnetron Sputtering at various temperatures is studied by Spectroscopic Ellipsometry and Transmission Electron Microscopy. Smooth heteroepitaxial Ge films are prepared at relatively low temperatures of 380°C. Typical Stransky-Krastanov growth is observed at 410°C. At lower temperatures (320°C), films are essentially amorphous with isolated nanocrystallites at the Si-Ge interface. A minor oxygen contamination at the interface, developing after ex-situ oxide removal, is not seen to hinder epitaxy. Compensation of dislocation-induced acceptors in Ge by sputtering from n-doped targets is proposed.

36 MATERIALS SCIENCE↗
NASA NTRS1987

The localization and crystallographic dependence of Si suboxide species at the SiO2/Si interface

X-ray photoemission spectroscopy has been used to examine the localization and crystallographic dependence of Si(+), Si(2+), and Si(3+) suboxide states at the SiO2/Si interface for (100)and (111)-oriented substrates with gate oxide quality thermal oxides. The Si(+) and Si(2+) states are localized within 6-10 A of the interface while the Si(3+) state extends about 30 A into the bulk SiO2. The distribution of Si(+) and Si(2+) states shows a strong crystallographic dependence with Si(2+) dominating on (100) substrates and Si(+) dominating on (111) substrates. This crystallographic dependence is anticipated from consideration of ideal unreconstructed (100) and (111) Si surfaces, suggesting that (1) the Si(+) and Si(2+) states are localized immediately within the first monolayer at the interface and (2) the first few monolayers of substrate Si atoms are not significantly displaced from the bulk. The total number of suboxide states observed at the SiO2/Si interface corresponds to 94 and 83 percent of a monolayer for these (100) and (111) substrates, respectively.

Grunthaner, P. J.↗