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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

The role of Mg interface layer in MgO magnetic tunnel junctions with CoFe and CoFeB electrodes

The tunneling spin polarization (TSP) is directly measured from reactively sputter deposited crystalline MgO tunnel barriers with various CoFe(B) compositions using superconducting tunneling spectroscopy. We find that the Mg interface layer thickness dependence of TSP values for CoFeB/Mg/MgO junctions is substantially different from those for CoFe/Mg/MgO especially in the pre-annealed samples due to the formation of boron oxide at the CoFeB/MgO interface. Annealing depletes boron at the interface thus requiring a finite Mg interface layer to prevent CoFeOx formation at the CoFeB/MgO interface so that the TSP values can be optimized by controlling Mg thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In 2 O 3 -Ga 2 O 3 Alloys as Potential Buffer Layers in CdTe Thin-Film Solar Cells

The efficiency of state-of-the-art Cd Te solar cells remains limited by the relatively low open-circuit voltage (V OC ). Improving the front interface is key towards realizing a higher V OC after achieving the necessary bulk carrier density and lifetime. Recent efforts in identifying buffer layers beyond Cd S have focused on Mg x Zn 1-x O, which offers tunability of the band offsets, but often suffers from high interfacial defect densities. Ga 2 O 3 -based buffer layers demonstrate tremendous improvements in interfacial defect passivation in crystalline silicon and dye-sensitized solar cells, leading to record high V OC , yet remain largely unexplored in Cd Te-based devices. Here, we perform hybrid density-functional-theory calculations to investigate pure Ga 2 O 3 and InGaO 3 alloys as a window layer in Cd Te photovoltaics. We report calculated band offsets for several pairs of solid-solid interfaces comprising transparent conducting oxide (TCO) and Cd Te heterojunctions. The results support a large conduction band offset spike of 0.67 eV for the Cd Te/Ga 2 O 3 (100) interface, while the offset is reduced to 0.18 eV for the InGaO 3 alloy and matches closely with the preferred optimum value of 0.2 eV. Device-level modeling tests of Cd Te solar cells integrating our results indicate that the highest efficiency is achieved with InGaO 3 acting both as a buffer layer and TCO. Finally, our results suggest that alloys of In 2 O 3 and Ga 2 O 3 may be attractive alternatives to Mg x Zn 1-x O for tailoring optimal conduction-band offsets of the buffer and TCO layers in high-efficiency Cd Te thin-film solar cells.

14 SOLAR ENERGY↗
DOE OSTI2012

Toward photochemistry of integrated heterogeneous systems

This paper begins with describing the excitation mechanisms in surface photochemistry and nuclear dynamics of adsorbate induced by electronic excitation. An illustrative example is Cs adsorbate on a Cu(111) surface. This adsorption system shows drastic changes in the electronic structure with coverage; this allows us to examine different types of electronic excitations that stimulate nuclear motions of Cs. Remarks are made on challenges in photoinduced processes at well-defined surfaces: direct observations of adsorbate-substrate vibrational modes and photoinduced reactions between adsorbates. Then, the paper addresses some issues in more complex systems: metal-liquid interfaces and powdered photocatalysts of metal oxides. Photochemistry and photoinduced nuclear dynamics at metal-liquid interfaces have not been well explored. Studies on this subject may make it possible to bridge the gap between surface photochemistry and electrochemistry. Photocatalysis with powdered catalysts has been extensively studied and is still an active area, but our understanding of the mechanism of photocatalysis is far from satisfactory. Although complicated, the highly integrated systems provide an opportunity to extend our knowledge of surface photochemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tuning Exciton Emission via Ferroelectric Polarization at a Heterogeneous Interface between a Monolayer Transition Metal Dichalcogenide and a Perovskite Oxide Membrane

Here we demonstrate the integration of a thin BaTiO 3 (BTO) membrane with monolayer MoSe 2 in a dual gate device that enables in-situ manipulation of the BTO ferroelectric polarization with a voltage pulse. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer remarkable adaptability, their hybrid integration with other families of functional materials beyond the realm of 2D materials has been challenging. Released functional oxide membranes offer a solution for 2D/3D integration via stacking. 2D TMD excitons can serve as a local probe of the ferroelectric polarization in BTO at a heterogeneous interface. Using photoluminescence (PL) of MoSe 2 excitons to optically readout the doping level, we find that the relative population of charge carriers in MoSe 2 depends sensitively on the ferroelectric polarization. This finding points to a promising avenue for future-generations versatile sensing devices with high sensitivity, fast read-out, and diverse applicability for advanced signal processing.

42 ENGINEERING↗
DOE OSTI2016

Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO{sub 3} and the wide band gap semiconductor TiO{sub 2}, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO{sub 3}, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO{sub 3}, the interface is found to be rectifying with a Schottky barrier of ≈1.3–1.6 eV, in good agreement with experiment. In the minority spin, SrRuO{sub 3} exhibits a Schottky barrier alignment with TiO{sub 2} and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO{sub 3} recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface

The interaction of Fe(II) with ferric oxide/oxyhydroxide phases is central to the biogeochemical redox chemistry of iron. Molecular simulation techniques were employed to determine the mechanisms and quantify the rates of Fe(II) oxidative adsorption at the hematite (001)-water interface. Molecular dynamics potential of mean force calculations of Fe(II) adsorbing on the hematite surface revealed the presence of three free energy minima corresponding to Fe(II) adsorbed in an outersphere complex, a monodentate innersphere complex, and a tridentate innersphere complex. The free energy barrier for adsorption from the outersphere position to the monodentate innersphere site was calculated to be similar to the activation enthalpy for water exchange around aqueous Fe(II). Adsorption at both innersphere sites was predicted to be unfavorable unless accompanied by release of protons. Molecular dynamics umbrella sampling simulations and ab initio cluster calculations were performed to determine the rates of electron transfer from Fe(II) adsorbed as an innersphere and outersphere complex. The electron transfer rates were calculated to range from 10^-4 to 10^2 s-1, depending on the adsorption site and the potential parameter set, and were generally slower than those obtained in the bulk hematite lattice. The most reliable estimate of the rate of electron transfer from Fe(II) adsorbed as an outersphere complex to lattice Fe(III) was commensurate with the rate of adsorption as an innersphere complex suggesting that adsorption does not necessarily need to precede oxidation.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1989

Making Durable Specimens For Electron Microscopy

Consistent metal-oxide cross sections prepared quickly. New process makes TEM/STEM cross sections of metal/oxide interfaces. After specimen bars oxidized, placed in specially designed mold. Following encapsulation in zinc alloy, 3-mm-diameter specimen bar sliced into disks suitable for further preparation steps. Technique used to prepare 3-mm-diameter specimens of cross sections of oxides of alloys intended for use at temperatures greater than approximately 600 degree C.

Doychak, Joseph↗
NASA NTRS1982

Adsorption of humic acids and trace metals in natural waters

Studies concerning the interactions between suspended hydrous iron oxide and dissolved humic acids and trace metals are reported. As a major component of dissolved organic matters and its readiness for adsorption at the solid/water interface, humic acids may play a very important role in the organometallic geochemistry of suspended sediments and in determining the fate and distribution of trace metals, pesticides and anions in natural water systems. Most of the solid phases in natural waters contain oxides and hydroxides. The most simple promising theory to describe the interactions of hydrous iron oxide interface is the surface complex formation model. In this model, the adsorptions of humic acids on hydrous iron oxide may be interpreted as complex formation of the organic bases (humic acid oxyanions) with surface Fe ions. Measurements on adsorptions were made in both fresh water and seawater. Attempts have been made to fit our data to Langmuir adsorption isotherm. Adsorption equilibrium constants were determined.

Leung, W. H.↗
DOE OSTI2023

Through the interface: New insights of the hydrogen evolution and oxidation reactions in aqueous solutions

Abstract Hydrogen evolution and oxidation reactions (HER/HOR) are the most fundamental reactions in electrocatalysis. Despite the practical significance, the mechanisms of HER/HOR in aqueous solutions are still elusive. Various theories have been proposed to rationalize the pH effect, cation effect, and structure effect of HER/HOR but none of them can explain all observations. In this review, we discuss four schools of thought for the HER/HOR, focusing on the strengths and shortcomings of each hypothesis and highlighting the magnitude of electrochemical interface structure in hydrogen electrocatalysis.

Liu, Ershuai↗
DOE OSTI2015

Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer

Using scanning tunneling microscopy and spectroscopy, Auger electron spectroscopy, and low energy electron diffraction, we have studied the growth of Mg deposited on Si(100)-(2 × 1). Coverage from 0.05 monolayer (ML) to 3 ML was investigated at room temperature. The growth mode of the magnesium is a two steps process. At very low coverage, there is formation of an amorphous ultrathin silicide layer with a band gap of 0.74 eV, followed by a layer-by-layer growth of Mg on top of this silicide layer. Topographic images reveal that each metallic Mg layer is formed by 2D islands coalescence process on top of the silicide interfacial layer. During oxidation of the Mg monolayer, the interfacial silicide layer acts as diffusion barrier for the oxygen atoms with a decomposition of the silicide film to a magnesium oxide as function of O{sub 2} exposure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Pristine Interface between Lithium Lanthanum Zirconate and Lithium Manganese Oxide by Pulsed Laser Deposition

Solid state lithium-ion batteries have garnered increasing interest in recent years due to several potential advantages over liquid-electrolyte based systems. The possibility of integrating the lithium garnet oxide, Li 6.75 La 3 Zr 1.75 Ta 0.25 O 12 (LLZTO), with the high voltage cathode, spinel Li x Mn 2 O 4 (LMO), is evaluated here. Thin film bilayer structures are prepared by pulsed laser deposition on MgO (001) substrates and characterized by x-ray diffraction and transmission electron microscopy. The LLZTO is grown by an alternating layer-by-layer deposition of LLZTO and Li 3 N and subsequently annealed for several hours at 575 °C to promote crystallinity. Growth of crystalline LMO with a pristine interface to LLZTO is achieved by gentle heat treatment (500 °C) to remove surface carbonate from the electrolyte and by cathode growth at a low temperature of 250 °C. Higher temperature depositions (330 – 450 °C) result in reaction between the two materials and the appearance of Li 2 MnO 3 , which may be in part due to the presence of excess lithium in the electrolyte layer. Because fully lithiated LiMn 2 O 4 has a voltage of ≈3.7 V versus Li+/Li, the observation of a well-defined interface, free of impurity phases and with no interdiffusion of elements, indicates LLZTO is stable to at least 3.7 V.

Garnet LLZO↗
DOE OSTI2014

Impacts of crystal orientation of GaAs on the interfacial structures and electrical properties of Hf{sub 0.6}La{sub 0.4}O{sub x} films

One of the major challenges in realizing the GaAs channel in the metal oxide semiconductor field effect transistor is the degrading in electron transport properties at the interface between GaAs and the gate oxide. In this study, Hf{sub 0.6}La{sub 0.4}O{sub x} gate oxide films were deposited at a low temperature (200 °C) on GaAs(111)A and GaAs(100) substrates by plasma enhanced atomic layer deposition. Microstructure analysis indicates that residuals of gallium oxide, arsenic oxide, and As element remained at the interface of Hf{sub 0.6}La{sub 0.4}O{sub x}/GaAs(100). On contrast, a smoother interface is observed between Hf{sub 0.6}La{sub 0.4}O{sub x} thin film and GaAs(111)A substrate. Furthermore, a reduction of interfacial layer is observed in Hf{sub 0.6}La{sub 0.4}O{sub x}/GaAs(111)A. Electrical characterization of the metal-insulator-semiconductor Pt/Hf{sub 0.6}La{sub 0.4}O{sub x}/n-GaAs(111)A capacitor indicated a reduction of D{sub it} and leakage current compared with the capacitor fabricated on GaAs(100)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Lattice Dynamical Properties of Ferroelectric Thin Films at the Nanoscale

In this project, we have successfully demonstrated atomic layer-by-layer growth by laser MBE from separate targets by depositing SrTiO 3 films from SrO and TiO 2 targets. The RHEED intensity oscillation was used to monitor and control the growth of each SrO and TiO 2 layer. We have shown that by using separate oxide targets, laser MBE can achieve the same level of stoichiometry control as the reactive MBE. We have also studied strain relaxation in LaAlO 3 films and its effect on the 2D electron gas at LaAlO 3 /SrTiO 3 interface. We found that there are two layers of different in-plane lattice constants in the LaAlO 3 films, one next to the SrTiO 3 substrate nearly coherently strained, while the top part relaxed as the film thickness increases above 20 unit cells. This strain relaxation significantly affect the transport properties of the LaAlO 3 /SrTiO 3 interface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Impact of post-deposition annealing on interfacial chemical bonding states between AlGaN and ZrO{sub 2} grown by atomic layer deposition

The effect of post-deposition annealing on chemical bonding states at interface between Al{sub 0.5}Ga{sub 0.5}N and ZrO{sub 2} grown by atomic layer deposition (ALD) is studied by angle-resolved x-ray photoelectron spectroscopy and high-resolution transmission electron microscopy. It has been found that both of Al-O/Al 2p and Ga-O/Ga 3d area ratio decrease at annealing temperatures lower than 500 °C, which could be attributed to “clean up” effect of ALD-ZrO{sub 2} on AlGaN. Compared to Ga spectra, a much larger decrease in Al-O/Al 2p ratio at a smaller take-off angle θ is observed, which indicates higher effectiveness of the passivation of Al-O bond than Ga-O bond through “clean up” effect near the interface. However, degradation of ZrO{sub 2}/AlGaN interface quality due to re-oxidation at higher annealing temperature (>500 °C) is also found. The XPS spectra clearly reveal that Al atoms at ZrO{sub 2}/AlGaN interface are easier to get oxidized as compared with Ga atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Effects of atmosphere on the tribological properties of a chromium carbide based coating for use to 760 deg C

The effect of atmosphere on the tribological properties of a plasma-sprayed chromium carbide based self-lubricating coating is reported. The coating contains bonded chromium carbide as the wear resistant base stock to which the lubricants silver and barium fluoride/calcium fluoride eutectic are added. It has been denoted as NASA PS200. Potential applications for the PS200 coating are cylinder wall/piston ring couples for Stirling engines and foil bearing journal lubrication. Friction and wear studies were performed in helium, hydrogen, and moist air at temperatures from 25 to 760 C. In general, the atmosphere had a significant effect on both the friction and the wear of the coating and counterface material. Specimens tested in hydrogen, a reducing environment, exhibited the best tribological properties. Friction and wear increased in helium and air but are still within acceptable limits for intended applications. A variety of X-ray analyses was performed on the test specimens in an effort to explain the results. The following conclusions are made: (1) As the test atmosphere becomes less reducing, the coating experiences a higher concentration level of chromic oxide at the sliding interface which increases both the friction and wear. (2) Beneficial silver transfer from the parent coating to the counter-face material is less effective in air than in helium or hydrogen. (3) There may be a direct relationship between chromic oxide level present at the sliding interface and the friction coefficient.

Dellacorte, Chris↗
NASA NTRS1988

The effects of atmosphere on the tribological properties of a chromium carbide based coating for use to 760 C

The effect of atmosphere on the tribological properties of a plasma-sprayed chromium carbide based self-lubricating coating is reported. The coating contains bonded chromium carbide as the wear resistant base stock to which the lubricants silver and barium fluoride/calcium fluoride eutectic are added. It has been denoted as NASA PS200. Potential applications for the PS200 coating are cylinder wall/piston ring couples Stirling engines and foil bearing journal lubrication. Friction and wear studies were performed in helium, hydrogen, and moist air at temperatures from 25 to 760 C. In general, the atmosphere had a significant effect on both the friction and the wear of the coating and counterface material. Specimens tested in hydrogen, a reducing environment, exhibited the best tribological properties. Friction and wear increased in helium and air but are still within acceptable limits for intended applications. A variety of X-ray analyses was performed on the test specimens in an effort to explain the results. The following conclusions are made: (1) As the test atmosphere becomes less reducing, the coating experiences a higher concentration level of chromic oxide at the sliding interface which increases both the friction and wear. (2) Beneficial silver transfer from the parent coating to the counter-face material is less effective in air than in helium or hydrogen. (3) There may be a direct relationship between chromic oxide level present at the sliding interface and the friction coefficient.

Dellacorte, Christopher↗