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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optical and microstructural characterization of Er 3+ doped epitaxial cerium oxide on silicon

Rare-earth ion dopants in solid-state hosts are ideal candidates for quantum communication technologies, such as quantum memories, due to the intrinsic spin–photon interface of the rare-earth ion combined with the integration methods available in the solid state. Erbium-doped cerium oxide (Er:CeO 2 ) is a particularly promising host material platform for such a quantum memory, as it combines the telecom-wavelength (~ 1.5 μm) 4f–4f transition of erbium, a predicted long electron spin coherence time when embedded in CeO 2 , and a small lattice mismatch with silicon. In this work, we report on the epitaxial growth of Er:CeO 2 thin films on silicon using molecular beam epitaxy, with controlled erbium concentration between 2 and 130 parts per million (ppm). We carry out a detailed microstructural study to verify the CeO 2 host structure and characterize the spin and optical properties of the embedded Er 3+ ions as a function of doping density. In as-grown Er:CeO 2 in the 2–3 ppm regime, we identify an EPR linewidth of 245(1) MHz, an optical inhomogeneous linewidth of 9.5(2) GHz, an optical excited state lifetime of 3.5(1) ms, and a spectral diffusion-limited homogeneous linewidth as narrow as 4.8(3) MHz. We test the annealing of Er:CeO 2 films up to 900 °C, which yields narrowing of the inhomogeneous linewidth by 20% and extension of the excited state lifetime by 40%.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Analysis of Plasma-Sprayed Thermal Barrier Coatings With Homogeneous and Heterogeneous Bond Coats Under Spatially Uniform Cyclic Thermal Loading

This report summarizes the results of a numerical investigation into the spallation mechanism in plasma-sprayed thermal barrier coatings observed under spatially-uniform cyclic thermal loading. The analysis focuses on the evolution of local stress and inelastic strain fields in the vicinity of the rough top/bond coat interface during thermal cycling, and how these fields are influenced by the presence of an oxide film and spatially uniform and graded distributions of alumina particles in the metallic bond coat aimed at reducing the top/bond coat thermal expansion mismatch. The impact of these factors on the potential growth of a local horizontal delamination at the rough interface's crest is included. The analysis is conducted using the Higher-Order Theory for Functionally Graded Materials with creep/relaxation constituent modeling capabilities. For two-phase bond coat microstructures, both the actual and homogenized properties are employed in the analysis. The results reveal the important contributions of both the normal and shear stress components to the delamination growth potential in the presence of an oxide film, and suggest mixed-mode crack propagation. The use of bond coats with uniform or graded microstructures is shown to increase the potential for delamination growth by increasing the magnitude of the crack-tip shear stress component.

Arnold, Steven M.↗
DOE OSTI2017

Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals

There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of W-SiC compositionally graded films as a divertor material

W-SiC composite material is a promising plasma-facing material candidate alternative to pure W due to the low neutron activation, low impurity radiation, and low tritium diffusivity of SiC while leveraging the high erosion resistance of the W armor. Additionally, W and SiC have high thermomechanical compatibility given their similar thermal expansion rates. The present study addresses the synthesis and performance of compositionally graded W-SiC films fabricated by pulsed-DC magnetron sputtering. Compositional gradients were characterized using transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy (EDS), and crystallographic information was obtained using electron diffraction and X-ray diffraction (XRD). Samples were exposed to L-mode deuterium plasma discharges in the DIII-D tokamak using the Divertor Material Evaluation System (DiMES). Post-mortem characterizations were performed using scanning electron microscopy (SEM) and XRD. Electron diffraction and XRD showed that the compositionally graded W-SiC films were composed of polycrystalline W and amorphous SiC with amorphous W+SiC interlayers. No macroscopic delamination or microstructural changes were observed under mild exposure conditions. Here, this study serves as a preliminary examination of W-SiC compositionally graded composites as a potential candidate divertor material in future tokamak devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dense nanocrystalline yttrium iron garnet films formed at room temperature by aerosol deposition

Highlights: • We deposit yttrium iron garnet films at room temperature using aerosol deposition. • Films are 96% of theoretical density for yttrium iron garnet. • We report magnetic and structural properties post-deposition and post-annealing. • Low-temperature annealing decreases the FMR linewidth. • We discuss features of the FMR spectra at each anneal temperature. - Abstract: We have employed aerosol deposition to form polycrystalline yttrium iron garnet (YIG) films on sapphire at room temperature that are 90–96% dense. We characterize the structural and dynamic magnetic properties of the dense films using scanning electron microscopy, X-ray diffraction, and ferromagnetic resonance techniques. We find that the as-deposited films are pure single-phase YIG formed of compact polycrystallites ∼20 nm in size. The ferromagnetic resonance mode occurs at 2829 G with a linewidth of 308 G. We perform a series of successive anneals up to 1000 °C on a film to explore heat treatment on the ferromagnetic resonance linewidth. We find the narrowest linewidth of 98 G occurs after a 750 °C anneal.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structure–Transport Relationships of Water–Organic Solvent Co-transport in Carbon Molecular Sieve (CMS) Membranes

We explore the effects of the carbon molecular sieve (CMS) microstructure on the separation performance and transport mechanism of water–organic mixtures. Specifically, we utilize PIM-1 dense films and integrally skinned asymmetric hollow fiber membranes as polymer precursors for the CMS materials. The PIM-1 membranes were pyrolyzed under several different pyrolysis atmospheres (argon, carbon dioxide, and diluted hydrogen gas) and at multiple pyrolysis temperatures. Detailed gas physisorption measurements reveal that membranes pyrolyzed under 4% H 2 and CO 2 had broadened ultramicropore distributions (pore diameter <7 Å) compared to Ar pyrolysis, and pyrolysis under CO 2 increased ultramicropore volume and broadened micropore distributions at increased pyrolysis temperatures. Gravimetric water and p-xylene sorption and diffusion measurements reveal that the PIM-1-derived CMS materials are more hydrophilic than other CMS materials that have been previously studied, which leads to sorption-diffusion estimations showing water-selective permeation. Water permeation in the vapor phase, pervaporation, and liquid-phase hydraulic permeation reveal that the isobaric permeation modes (vapor permeation and pervaporation) are reasonably well predicted by the sorption-diffusion model, whereas the hydraulic permeation mode is significantly underpredicted (>250×). Conversely, the permeation of p-xylene is well predicted by the sorption-diffusion model in all cases. The collection of pore size analysis, vapor sorption and diffusion, and permeation in different modalities creates a picture of a combined transport mechanism in which water–under high transmembrane pressures–permeates via a Poiseuille-style mechanism, whereas p-xylene solutes in the mixture permeate via sorption-diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Mesoscale Elucidation of Surface Passivation in the Li–Sulfur Battery Cathode

We report the cathode surface passivation caused by Li 2 S precipitation adversely affects the performance of lithium-sulfur (Li-S) batteries. Li 2 S precipitation is a complicated mesoscale process involving adsorption, desorption and diffusion kinetics, which are affected profoundly by the reactant concentration and operating temperature. In this work, a mesoscale interfacial model is presented to study the growth of Li 2 S film on carbon cathode surface. Li 2 S film growth experiences nucleation, isolated Li 2 S island growth and island coalescence. The slow adsorption rate at small S 2- concentration inhibits the formation of nucleation seeds and the lateral growth of Li 2 S islands, which deters surface passivation. An appropriate operating temperature, especially in the medium-to-high temperature range, can also defer surface passivation. Fewer Li 2 S nucleation seeds form in such an operating temperature range, which facilitates heterogeneous growth and thereby inhibits the lateral growth of the Li 2 S film, which may also result in reduced surface passivation. Finally, the high specific surface area of the cathode microstructure is expected to mitigate the surface passivation.

25 ENERGY STORAGE↗
DOE OSTI2014

X-ray Mapping of Nanoparticle Superlattice Thin Films

We combine grazing-incidence and transmission small-angle X-ray diffraction with electron microscopy studies to characterize the structure of nanoparticle films with long-range order. Transmission diffraction is used to collect in-plane diffraction data from single grains and locally aligned nanoparticle superlattice films. Systematic mapping of samples can be achieved by translating the sample in front of the X-ray beam with a spot size selected to be on the order of superlattice grain features. This allows a statistical determination of superlattice grain size and size distribution over much larger areas than typically accessible with electron microscopy. Transmission X-ray measurements enables spatial mapping of the grain size, orientation, uniformity, strain, or crystal projections and polymorphs. Furthermore, we expand this methodology to binary nanoparticle superlattice and nanorod superlattice films. Our study provides a framework for characterization of nanoparticle superlattices over large areas which complements or expands microstructure information from real-space imaging.

GISAXS↗
DOE OSTI2014

Electroplated L1{sub 0} CoPt thick-film permanent magnets

The fabrication and magnetic characterization of 15-μm-thick electroplated L1{sub 0} CoPt hard magnets with good magnetic properties is reported in this paper. Experimental study of the dependence of the magnets' properties on annealing temperature reveals that an intrinsic coercivity H{sub ci} = ∼800 kA/m (10 kOe), squareness >0.8, and energy product of >150 kJ/m{sup 3} are obtained for photolithographically patterned structures (250 μm × 2 mm stripes; 15 μm thickness) electroplated on silicon substrates and annealed in hydrogen forming gas at 700 °C. Scanning electron microscopy is used to inspect the morphology of both the as-deposited and annealed magnetic layers, and X-ray Diffractometer analysis on the magnets annealed at 700 °C confirm a phase transformation to an ordered L1{sub 0} CoPt structure, with a minor phase of hcp Co. These thick films are intended for microsystems/MEMS applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Growth of very large InN microcrystals by molecular beam epitaxy using epitaxial lateral overgrowth

Very thick InN (∼40 μm) was grown by molecular beam epitaxy using the epitaxial lateral overgrowth (ELO) technique. In some regions, the ELO of InN was observed as expected, indicating an important step toward fabricating quasi-bulk InN substrates. Interestingly, most parts of the sample consist of large flat-topped microcrystals and well-faceted microstructures. This is likely due to local growth condition variations during ELO, which is supported by an experiment where ELO of InN was performed on a substrate with various stripe mask patterns. TEM characterization of a flat top InN microcrystal revealed few stacking faults and only related threading dislocations. Defect-free small faceted microcrystals were also observed. The thick InN crystals show a narrow photoluminescence spectrum with a peak at 0.679 eV and linewidth of 16.8 meV at 4 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Sequential Deposition of Organic Films with Eco‐Compatible Solvents Improves Performance and Enables Over 12%‐Efficiency Nonfullerene Solar Cells

Abstract Casting of a donor:acceptor bulk‐heterojunction structure from a single ink has been the predominant fabrication method of organic photovoltaics (OPVs). Despite the success of such bulk heterojunctions, the task ofcontrolling the microstructure in a single casting process has been arduous and alternative approaches are desired. To achieve OPVs with a desirable microstructure, a facile and eco‐compatible sequential deposition approach is demonstrated for polymer/small‐molecule pairs. Using a nominally amorphous polymer as the model material, the profound influence of casting solvent is shown on the molecular ordering of the film, and thus the device performance and mesoscale morphology of sequentially deposited OPVs can be tuned. Static and in situ X‐ray scattering indicate that applying (R)‐(+)‐limonene is able to greatly promote the molecular order of weakly crystalline polymers and form the largest domain spacing exclusively, which correlates well with the best efficiency of 12.5% in sequentially deposited devices. The sequentially cast device generally outperforms its control device based on traditional single‐ink bulk‐heterojunction structure. More crucially, a simple polymer:solvent interaction parameter χ is positively correlated with domain spacing in these sequentially deposited devices. These findings shed light on innovative approaches to rationally create environmentally friendly and highly efficient electronics.

Ye, Long↗
DOE OSTI2016

Structural and morphological studies on Bi{sub 1-x}Ca{sub x}MnO{sub 3} thin films grown by RF magnetron sputtering

Bi{sub 1-x}Ca{sub x}MnO{sub 3} (0 ≤ X ≤ 0.4) thin films are deposited on n–type Si (100) substrate at 800 °C by RF magnetron sputtering. X-ray diffraction pattern shows that the films are crystallized in monoclinic structure with C2 space group. The crystallite size and induced strain in the prepared films are measured by W-H plot. The cell parameters and texture coefficient of the films are calculated. The surface morphology of the films is examined by atomic force microscope. The study confirms the optimum level of calcium doping is 20 at. % in Bi site of BiMnO{sub 3} film, these findings pave the way for further research in the Ca modified BiMnO{sub 3} films towards device fabrication.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Austenite and precipitation in secondary-hardening ultra-high-strength stainless steel

Highlights: • Austenite and precipitation in Ferrium S53 steel were analyzed. • Austenite decreased to less than 5% after cryogenic treatment and tempering. • M{sub 2}C carbide could segregate inside martensite lath or in the larger parallel microstructure. - Abstract: Ferrium S53 is a new secondary-hardening ultra-high-strength stainless steel, with more Cr than other Co-Ni ultra-high-strength steels. Austenite has a great effect on the fracture toughness of this metal, and the carbides that are precipitated are the main strengthening phase of Ferrium S53 steel; in this study, its microstructural changes during heat treatment were observed and analyzed by X-ray diffraction (XRD), Optical microscope (OM), SEM, and transmission electron microscopy (TEM). About 40.85% retained austenite in the quenched sample is decreased to less than 5% after cryogenic treatment and tempering. In the final sample, block austenite is retained austenite, and film austenite around 5 nm in width is reverted austenite. Inside the martensite lath, parallel twin-like structures are actually segregated M{sub 2}C precipitates, and most of them are smaller than 20 nm. These precipitates can be aggregated into a several-micron-long parallel zonal microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Kinetic control of phase evolution and defect-mediated recombination in AACVD-grown copper antimony sulphide thin films

Copper antimony sulphide (CAS) is a multinary chalcogenide semiconductor in which small deviations from stoichiometry can drive phase competition and strong defect-mediated modulation of optoelectronic properties. However, the systematic roles of copper precursor fraction and deposition time in governing phase evolution, off-stoichiometry, and recombination dynamics in aerosol-assisted chemical vapour deposition (AACVD)-grown undoped CAS thin films remain insufficiently understood. In this work, undoped CAS thin films were deposited by AACVD using Cu(dedtc)2 and Sb(dedtc)3 single-source precursors at 550 °C and a carrier gas flow rate of 150 sccm, while the Cu(dedtc)2 mole fraction (x = 0.15 – 0.55) and deposition time (1 – 2 hours) were systematically varied to probe how growth kinetics influence phase composition, microstructure, and defect-mediated optical properties without post-deposition annealing or extrinsic doping. Increasing copper precursor content drives phase evolution toward tetrahedrite-dominant CAS films at intermediate Cu(dedtc)2 mole fractions, with the film deposited at x = 0.35 exhibiting the strongest tetrahedrite character within the parameter space examined. The films are also copper-rich, antimony-poor, and sulphur-deficient, consistent with off-stoichiometric growth and intrinsic defect formation, plausibly including copper interstitials, Cu-on-Sb antisites, and sulphur vacancies. These growth-dependent compositional deviations are accompanied by tunable indirect optical bandgaps of approximately 1.60 – 2.18 eV and weak visible photoluminescence governed by defect-mediated recombination. Time-resolved photoluminescence reveals bi-exponential decay behaviour with lifetimes of approximately 0.1 – 3.6 ns, with emission dominated by slower donor–acceptor pair recombination and a smaller contribution from faster trap-assisted pathways. Collectively, these results establish an explicit kinetic process–structure–defect–property relationship for AACVD-grown CAS thin films and provide a growth–structure–property framework relevant to future optimization of CAS-based optoelectronic and energy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Impact of grain boundaries on efficiency and stability of organic-inorganic trihalide perovskites

Organic-inorganic perovskite solar cells have attracted tremendous attention because of their remarkably high power conversion efficiencies. To further improve device performance, it is imperative to obtain fundamental understandings on the photo-response and long-term stability down to the microscopic level. Here, we report the quantitative nanoscale photoconductivity imaging on two methylammonium lead triiodide thin films with different efficiencies by light-stimulated microwave impedance microscopy. The microwave signals are largely uniform across grains and grain boundaries, suggesting that microstructures do not lead to strong spatial variations of the intrinsic photo-response. In contrast, the measured photoconductivity and lifetime are strongly affected by bulk properties such as the sample crystallinity. As visualized by the spatial evolution of local photoconductivity, the degradation process begins with the disintegration of grains rather than nucleation and propagation from visible boundaries between grains. In conclusion, our findings provide insights to improve the electro-optical properties of perovskite thin films towards large-scale commercialization.

14 SOLAR ENERGY↗
DOE OSTI2015

Dye sensitized solar cell applications of CdTiO{sub 3}–TiO{sub 2} composite thin films deposited from single molecular complex

A heterobimetallic complex [Cd{sub 2}Ti{sub 4}(μ-O){sub 6}(TFA){sub 8}(THF){sub 6}]·1.5THF (1) (TFA=trifluoroacetato, THF=tetrahydrofuran) comprising of Cd:Ti (1:2) ratio was synthesized by a chemical reaction of cadmium (II) acetate with titanium (IV) isopropoxide and triflouroacetic acid in THF. The stoichiometry of (1) was recognized by single crystal X-ray diffraction, spectroscopic and elemental analyses. Thermal studies revealed that (1) neatly decomposes at 450 °C to furnish 1:1 ratio of cadmium titanate:titania composite oxides material. The thin films of CdTiO{sub 3}–TiO{sub 2} composite oxides were deposited at 550 °C on fluorine doped tin oxide coated conducting glass substrate in air ambient. The micro-structure, crystallinity, phase identification and chemical composition of microspherical architectured CdTiO{sub 3}–TiO{sub 2} composite thin film have been determined by scanning electron microscopy, X-ray diffraction, Raman spectroscopy and energy dispersive X-ray analysis. The scope of composite thin film having band gap of 3.1 eV was explored as photoanode for dye-sensitized solar cell application. - Graphical abstarct: Microspherical designed CdTiO{sub 3}–TiO{sub 2} composite oxides photoanode film has been fabricated from single source precursor [Cd{sub 2}Ti{sub 4}(μ-O){sub 6}(TFA){sub 8}(THF){sub 6}]·1.5THF via aerosol assisted chemical vapor deposition technique for dye sensitized solar cell application. - Highlights: • Synthesis and characterization of a heterobimetallic Cd–Ti complex. • Fabrication of CdTiO{sub 3}–TiO{sub 2} thin film photoelectrode. • Application as dye sensitized photoanode for solar application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Galvanic corrosion of structural non-stoichiometric silicon nitride thin films and its implications on reliability of microelectromechanical devices

This paper describes a reliability assessment and failure analysis of a poly-Si/non-stoichiometric silicon nitride thin film composite structure. A set of poly-Si/SiN{sub x} thin film structures were exposed to a mixed flowing gas (MFG) environment, which simulates outdoor environments, for 90 days, and an elevated temperature and humidity (85 °C/95% R.H.) test for 140 days. The mechanical integrity of the thin films was observed to degrade during exposure to the chemically reactive atmospheres. The degree of degradation was analyzed with nanoindentation tests. Statistical analysis of the forces required to initiate a fracture in the thin films indicated degradation due to the exposure to the MFG environment in the SiN{sub x} part of the films. Scanning electron microscopy revealed a porous-like reaction layer on top of SiN{sub x}. The morphology of the reaction layer resembled that of galvanically corroded poly-Si. Transmission electron microscopy further clarified the microstructure of the reaction layer which had a complex multi-phase structure extending to depths of ∼100 nm. Furthermore, the layer was oxidized two times deeper in a 90 days MFG-tested sample compared to an untested reference. The formation of the layer is proposed to be caused by galvanic corrosion of elemental silicon in non-stoichiometric silicon nitride during hydrofluoric acid etching. The degradation is proposed to be due uncontrolled oxidation of the films during the stress tests.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Formation and Properties of Locally Tensile Strained Ge Microstructures for Silicon Photonics

The formation and properties of locally tensile strained Ge microstructures (“microbridges”) based on Ge layers grown on silicon substrates are investigated. The elastic-strain distribution in suspended Ge microbridges is analyzed theoretically. This analysis indicates that, in order to attain the maximum tensile strain within a microbridge, the accumulation of strain in all corners of the fabricated microstructure has to be minimized. Measurements of the local strain using Raman scattering show significant enhancement of the tensile strain from 0.2–0.25% in the initial Ge film to ~2.4% in the Ge microbridges. A considerable increase in the luminescence intensity and significant modification of its spectrum in the regions of maximum tensile strain in Ge microbridges and in their vicinity as compared to weakly strained regions of the initial Ge film is demonstrated by microphotoluminescence spectroscopy.

36 MATERIALS SCIENCE↗