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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Combinatorial investigation of structural and optical properties of cation-disordered ZnGeN 2

Cation-disordered ZnGeN 2 shows promise for application as a blue-green emitter in light-emitting devices, but more foundational work is necessary to understand structure–property relationships. In this work, we present a combinatorial exploration of the experimental phase space of wurtzite (cation-disordered) ZnGeN 2 using high-throughput co-sputtering. Structure, morphology and optical properties are explored as a function of cation composition and synthesis temperature. ZnGeN 2 is found to crystallize in the wurtzite structure ranging from Zn-rich to Ge-rich compositions. X-ray diffraction refinements reveal a continuous shift in cell volume with off-stoichiometry, indicating alloy-like structural behavior. Furthermore, the optical absorption of all films examined is lower in energy than the value predicted for cation-ordered ZnGeN 2 , suggesting that cation disorder is decreasing the bandgap. Additionally, the absorption threshold shifts continuously to higher energy for Ge-rich samples, consistent with bandgap shifts due to alloy-like structural behavior. Defect formation energy diagrams are calculated to help guide understanding of off-stoichiometry from a defect complex perspective. This work paves the way toward use of ZnGeN 2 as a bandgap-tunable optoelectronic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Resolving buried optoelectronic features in metal halide perovskites via modulation spectroscopy studies

As research on both bulk and low dimensional metal halide perovskites (MHPs) continues to grow, the tools necessary to gain insights into their exotic and highly convoluted optoelectronic features must also expand. Electroabsorption (EA) is a modulation spectroscopy technique that is exceptionally valuable at deconvoluting overlapping spectral features as well as discerning between different electronic environments in semiconductors. This review outlines the critical shortcomings of traditional optical spectroscopy in determining essential properties such as the bandgap and exciton binding energy. In this report we provide a brief overview of the working principles of EA, focusing on the differences between bound and unbound charge carriers that result in unique behavior when interacting with an applied electric field. We discuss key studies highlighting the unique characterization available when coupling EA spectroscopy with traditional steady-state optical tools to investigate interesting and complex optical features in MHPs. We conclude that EA is a crucial tool for pushing the boundaries of our understanding of the optoelectronic properties of MHP thin films. When other optical characterization methods fall short in the richness of data provided, EA can bridge the knowledge gap to provide a complete optoelectronic characterization of novel MHPs and deepen the understanding of current structures and compositions as a function of their structural and morphological dimensionality.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2010

Studies on Structural and Dielectric Properties of ABi{sub 4}Ti{sub 4}O{sub 15} (A Ba, Sr and Pb) Ceramics

Bismuth Titanate based electroceramics of layered perovskite structures are technologically important materials for high temperature piezoelectric and ferroelectric applications, due to their high Curie temperature (675 deg. C), Stable piezoelectric response and excellent dielectric properties. The compounds ABi{sub 4}Ti{sub 4}O{sub 15} (A = Ba, Sr and Pb) belongs to Aurivillius family (n = 4) in which BaBi{sub 4}Ti{sub 4}O{sub 15} crystallizes in tetragonal I4/mmm space group, Sr Bi{sub 4}Ti{sub 4}O{sub 15} and PbBi{sub 4}Ti{sub 4}O{sub 15} crystallizes in orthorhombic space group A2{sub 1}am. In the present work ABi{sub 4}Ti{sub 4}O{sub 15} (A = Ba, Sr and Pb) ceramic samples are prepared through the solid state reaction by conventional mixed oxides by calcination at high temperature. Dielectric constant ({epsilon}'{sub r}) and Dielectric Loss (D) for all the compositions as a function of temperature measured from frequencies 100 Hz to 100 KHz using a HIOKI 3532-50 LCR meter. The dielectric constant increases gradually with an increase in temperature up to transition temperature (T{sub c,} K) and then decreases.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Theoretical analysis of aqueous solutions of mixed strong electrolytes by a smaller-ion shell electrostatic model

In spite of the great importance of mixed electrolytes in science and technology, no compelling theoretical explanation has been offered yet for the thermodynamic behavior of such systems, such as their deviation from ideality and the variation of their excess functions with ionic composition and concentration. Using the newly introduced Smaller-ion Shell treatment – an extension of the Debye–Hückel theory to ions of dissimilar size (hence DH–SiS) – simple analytic mathematical expressions can be derived for the mean and single-ion activity coefficients of binary electrolyte components of ternary ionic systems. Such expressions are based on modifying the parallel DH–SiS equations for pure binary ionic systems, by adding to the three ion-size parameters – a (of counterions), b{sub +} (of positive coions), and b{sub −} (of negative coions) – a fourth parameter. For the (+ + −) system, this is “b{sub ++},” the contact distance between non-coion cations. b{sub ++} is derived from fits with experiment and, like the other b’s, is constant at varying ion concentration and combination. Four case studies are presented: (1) HCl–NaCl–H{sub 2}O, (2) HCl–NH{sub 4}Cl–H{sub 2}O, (3) (0.01 M HX)–MX–H{sub 2}O with X = Cl, Br, and with M = Li, Na, K, Cs, and (4) HCl–MCl{sub n}–H{sub 2}O with n = 2, M = Sr, Ba; and n = 3, M = Al, Ce. In all cases, theory is fully consistent with experiment when using a of the measured binary electrolyte as the sole fitting parameter. DH–SiS is thus shown to explain known “mysteries” in the behavior of ternary electrolytes, including Harned rule, and to adequately predict the pH of acid solutions in which ionized salts are present at different concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Influence of stoichiometry and growth temperature on the crystal structure and magnetic properties of epitaxial L1{sub 0} Fe-Pd (001) films

To investigate the crystallographic structure and the magnetic properties as a function of chemical composition (40–62 at. %) and substrate temperature (T{sub s} = 300–550 °C), we fabricated epitaxial FePd films of thickness 20 ± 2 nm by sputtering on MgO (100) single-crystal substrates. The ordering parameter, measured by x-ray diffraction with synchrotron radiation, and the perpendicular anisotropy of the Fe{sub 54}Pt{sub 46} films increased with increasing substrate temperature. For FePd films (T{sub s} = 550 °C) with varied Fe content, a direct correlation between the ordering parameter and the magnetocrystalline anisotropy field is found. The greatest ordering parameter, 0.84, and magnetocrystalline anisotropy field, ∼20 kOe, were obtained for FePd films of Fe concentration 54 at. %, indicating that an off-stoichiometric L1{sub 0} FePd might be preferable for engineering and applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Plasmonic modes and extinction properties of a random nanocomposite cylinder

We study the properties of surface plasmon-polariton waves of a random metal-dielectric nanocomposite cylinder, consisting of bulk metal embedded with dielectric nanoparticles. We use the Maxwell-Garnett formulation to model the effective dielectric function of the composite medium and show that there exist two surface mode bands. We investigate the extinction properties of the system, and obtain the dependence of the extinction spectrum on the nanoparticles’ shape and concentration as well as the cylinder radius and the incidence angle for both TE and TM polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electron scattering mechanisms in Cu-Mn films for interconnect applications

Electrical properties and corresponding structural features of Cu-Mn alloy films with potential application as barrier and interconnect layers were studied. Cu-Mn films were deposited by DC magnetron sputtering at room temperature on SiO{sub 2} substrates. Electrical resistivity measurements were made as a function of film composition and temperature. The specific resistivity varies linearly with the Mn content showing a maximum of 205 μΩcm at 80 at. % Mn. The temperature coefficient of resistance (TCR) of all alloy films is low, showing non-metallic conductivity for most compositions. Also a minimum TCR has been observed in the 40–80 at. % Mn range which was attributed to a magnetic transformation around 200–300 K. Electrical resistivity measurements are correlated with the film structure revealed by transmission electron microscopy to clarify the phase regions throughout the composition range. In the 20–40 at. % and 70–80 at. % Mn ranges, two-phase structures were identified, where Cu- or Mn-rich solid solution grains were surrounded by a thin amorphous covering layer. Based on the revealed phase regions and morphologies electron scattering mechanisms in the system were evaluated by combining the Matthiessen's rule and the Mayadas-Schatzkes theory. Grain boundary reflectivity coefficients (r = 0.6–0.8) were calculated from fitting the model to the measurements. The proposed model indicates that, in a binary system, the special arrangement of the two phases results in new scattering mechanisms. The results are of value in optimizing the various parameters needed to produce a suitable barrier layer.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nanoscale three-dimensional reconstruction of elastic and inelastic mean free path lengths by electron holographic tomography

Electron holography at medium resolution simultaneously probes projected electrostatic and magnetostatic potentials as well as elastic and inelastic attenuation coefficients with a spatial resolution of a few nanometers. In this work, we derive how the elastic and inelastic attenuation can be disentangled. Using that result, we perform the first three dimensional tomographic reconstruction of potential and (in)elastic attenuation in parallel. The technique can be applied to distinguish between functional potentials and composition changes in nanostructures, as demonstrated using the example of a GaAs—Al{sub 0.33}Ga{sub 0.67}As core-shell nanowire.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Glass-based confined structures enabling light control

When a luminescent ion is confined in a system characterized by one or more specific properties such as spatial size, geometrical dimension and shape, refractive index, local crystal field, cut-off vibrational energy and so on, it's possible to control its emission. The control of branching ratios as a function of the composition, the luminescence enhancement induced by a photonic crystal, or the laser action in a microresonator, are well known examples of light control. Photonic glass-based structures are extremely viable systems to exploit the above mentioned properties and in our research team we have successfully fabricated luminescent photonic structures by different techniques, including sol-gel, rf sputtering, drawing, melting, and physical vapour deposition. Here we will discuss some of them with the aim to make the reader aware of the chemical-physical properties related to each specific system. We will demonstrate that glass ceramic waveguides in some cases present superior spectroscopic properties in respect to the parent glass, that compositional properties can play a positive role in reducing luminescence quenching and in developing novel planar waveguides and fibers, that colloids allow to obtain high internal quantum efficiency and that photonic crystals, microcavities and microresonators can enable the handling of the rare earth luminescence. Finally, the pros and cons of the systems and of the different techniques employed for their fabrication will be discussed and some perspectives concerning the glass photonics will be proposed looking at both possible applications and investigation of physical properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structure-topology-property correlations of sodium phosphosilicate glasses

In this work, we investigate the correlations among structure, topology, and properties in a series of sodium phosphosilicate glasses with [SiO{sub 2}]/[SiO{sub 2} + P{sub 2}O{sub 5}] ranging from 0 to 1. The network structure is characterized by {sup 29}Si and {sup 31}P magic-angle spinning nuclear magnetic resonance and Raman spectroscopy. The results show the formation of six-fold coordinated silicon species in phosphorous-rich glasses. Based on the structural data, we propose a formation mechanism of the six-fold coordinated silicon, which is used to develop a quantitative structural model for predicting the speciation of the network forming units as a function of chemical composition. The structural model is then used to establish a temperature-dependent constraint description of phosphosilicate glass topology that enables prediction of glass transition temperature, liquid fragility, and indentation hardness. The topological constraint model provides insight into structural origin of the mixed network former effect in phosphosilicate glasses.

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

Enhanced dielectric and piezoelectric responses in Zn 1 -x Mg x O thin films near the phase separation boundary

Dielectric and piezoelectric properties for Zn 1-x Mg x O (ZMO) thin films are reported as a function of MgO composition up to and including the phase separation region. Zn 1-x Mg x O (0.25 ≤ x ≤ 0.5) thin films with c-axis textures were deposited by pulsed laser deposition on platinized sapphire substrates. The films were phase pure wurtzite for MgO concentrations up to 40%; above that limit, a second phase with rocksalt structure evolves with strong {100} texture. With increasing MgO concentration, the out-of-plane ( d 33,f ) and in-plane ( e 31,f ) piezoelectric coefficients increase by 360% and 290%, respectively. The increase in piezoelectric coefficients is accompanied by a 35% increase in relative permittivity. Loss tangent values fall monotonically with increasing MgO concentration, reaching a minimum of 0.001 for x ≥ 0.30, at which point the band gap is reported to be 4 eV. As a result, the enhanced piezoelectric response, the large band gap, and the low dielectric loss make Zn 1-x Mg x O an interesting candidate for thin film piezoelectric devices, and demonstrate that compositional phase transformations provide opportunities for property engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Solvent controlled intramolecular electron transfer in mixtures of 1-butyl-3-methylimidizolium tetrafluoroborate and acetonitrile

Time-resolved emission techniques were used to study the excited-state intramolecular electron transfer of 9-(4-biphenyl)-10-methylacridinium (BPAc+) in mixtures of 1-butyl-3-methylimidizolium tetrafluoroborate ([Im 41 ][BF 4 ])+ acetonitrile (ACN), a mixture previously shown to be of nearly constant polarity and nearly ideal mixing behavior. Reaction times (τ rxn ) track solvation times (τsolv) as a function of mixture composition over a range of more than 3 orders of magnitude in τ solv . This same correlation extends to a variety of neat dipolar solvents and ionic liquids. Reaction times are ∼2-fold larger than τ solv over most of the range studied but appear to reach a limiting value of ∼3 ps in the fastest solvents.

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

Impact of carrier localization on recombination in InGaN quantum wells and the efficiency of nitride light-emitting diodes: Insights from theory and numerical simulations

We investigate the effect of carrier localization due to random alloy fluctuations on the radiative and Auger recombination rates in InGaN quantum wells as a function of alloy composition, crystal orientation, carrier density, and temperature. Our results show that alloy fluctuations reduce individual transition matrix elements by the separate localization of electrons and holes, but this effect is overcompensated by the additional transitions enabled by translational symmetry breaking and the resulting lack of momentum conservation. Thus, we find that localization increases both radiative and Auger recombination rates, but that Auger recombination rates increase by one order of magnitude more than radiative rates. Moreover, we demonstrate that localization has an overall detrimental effect on the efficiency-droop and green-gap problems of InGaN light-emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A tight-coupling scheme sharing minimum information across a spatial interface between gyrokinetic turbulence codes

A new scheme that tightly couples kinetic turbulence codes across a spatial interface is introduced. This scheme evolves from considerations of competing strategies and down-selection. It is found that the use of a composite kinetic distribution function and fields with global boundary conditions as if the coupled code were one makes the coupling problem tractable. In contrast, coupling the two solutions from each code across the overlap region is found to be more difficult due to numerical dephasing of the turbulent solutions between two solvers. Finally, another advantage of the new scheme is that the data movement can be limited to the 3D fluid quantities, instead of higher dimensional kinetic information, which is computationally more efficient for large scale simulations on leadership class computers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Electron scattering mechanisms in polycrystalline sputtered zinc tin oxynitride thin films

Zinc tin nitride (ZnSnN 2 ) is an emerging ternary nitride semiconductor studied for applications in solar cells, light-emitting diodes, and other optoelectronic devices. For all of these applications, the charge carrier mobility is an important property. Yet, the dominant electron scattering mechanisms in ZnSnN 2 are unclear, especially in the presence of oxygen that is often incorporated during thin film sputter deposition of this material. Moreover, there are no experimental reports on the concentration of defects in such polycrystalline sputtered zinc tin oxynitride Zn 1+x Sn 1-x N 2-2x O 2x (ZTNO) thin films. Here, we address both of these questions using temperature-dependent Hall effect measurements of sputtered ZTNO thin films as a function of Zn composition and O content. The measured temperature dependence of the mobility is fitted to scattering on ionized and neutral defects and to grain boundary scattering. The results suggest that ZTNO is a heavily compensated semiconductor, with a high density of neutral defects dominating the electron scattering processes. First principles theoretical calculations indicate that these neutral defects are likely to originate from the abundant Zn Sn -2O N complexes in the ZTNO material. Overall, these results establish the dominant electron scattering mechanisms in polycrystalline sputtered ZTNO and help position this material for future use in optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Xenon mobility in γ-uranium and uranium–molybdenum alloys

Diffusion in bcc uranium and U–Mo alloys is of great interest because fission gas and other fission products impact the performance of nuclear fuels. We investigate the mobility of xenon and molybdenum in bcc uranium (⁠$γ$-U) and metallic U–Mo alloys by calculating the migration energies of xenon and molybdenum for various local compositions using density functional theory. We also calculate the solute–vacancy binding energies of different solutes to vacancies in bcc uranium. We find that the solute–vacancy binding energy in bcc uranium is significantly higher than it is in other bcc metals (e.g., Fe and W). We also find that the migration energy of molybdenum is substantially higher than the migration energy of xenon, indicating that xenon is much more mobile than molybdenum in bcc uranium. The presence of molybdenum in the nearest-neighbor shell around a xenon atom typically increases the migration energy of xenon, which indicates a reduction of xenon mobility in U–Mo alloys compared to pure bcc uranium.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Linking species traits and demography to explain complex temperature responses across levels of organization

Significance Microbes regulate nutrient flux and carbon storage within ecosystems, making them essential to the global carbon cycle and ecosystem responses to climate change. Understanding how climate change will alter microbial communities and how this will feed back to influence the pace of climate change requires linking processes across levels of organization, from individual organisms to whole ecosystems. We show that the physical characteristics (traits) of protist species influence how their populations will respond to changes in temperature. These species-level temperature responses also alter the composition, dynamics, and functioning of whole microbial communities. Using traits to understand how complex, multilevel microbial processes change with temperature can help us anticipate possible consequences of rapid global climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Surface-mediated spontaneous emulsification of the acylated peptide, semaglutide

Acylated peptides composed of glucagon-like peptide-1 receptor agonists modified with a fatty acid side chain are an important class of therapeutics for type 2 diabetes and obesity but are susceptible to an unusual physical instability in the presence of hydrophobic surfaces, i.e., spontaneous emulsification, also known as ouzo formation in practice. In this work, light scattering, small-angle X-ray scattering, and circular dichroism measurements are used to characterize the physical properties of the semaglutide colloidal phase, including size distribution, shape, secondary structure, internal structure, and internal composition, as a function of solution physico-chemical conditions. The existence and size of the colloids formed are successfully predicted by a classical Rayleigh model, which identifies the parameters controlling their size and formation. Colloid formation is found to be catalyzed by hydrophobic surfaces, and formation rates are modeled as an autocatalytic reaction, enabling the formation of a master curve for various surfaces that elucidates the mechanism. Surfaces differ due to differences in surface wettability, which can be correlated with Hansen solubility parameters. This work provides insights into this unusual colloidal phenomenon and guides the peptide synthesis process and drug product formulation in the pharmaceutical industry.

59 BASIC BIOLOGICAL SCIENCES↗