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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Distinguishing erbium dopants in Y 2 O 3 by site symmetry: Ab initio theory of two spin-photon interfaces

Here, we present a first-principles study of the defect formation and electronic structure of erbium (Er)–doped yttria (Y 2 O 3 ). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow-linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories and transducers. We calculate formation energies of neutral and negatively and positively charged Er dopants and find the charge-neutral configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the C 2 (more relevant for quantum memories) and C 3i (more relevant for quantum transduction), we identify the former as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof functional along with the Hubbard U parameter and spin-orbit coupling, which yields a ~ 6 μ B orbital and a ~ 3 μ B spin magnetic moment, and 11 electrons in the Er 4 f shell, confirming the formation of charge-neutral Er 3+ . This standard density functional theory approach underestimates the band gap of the host and lacks a first-principles justification for U . To overcome these issues we performed screened hybrid functional calculations, including a negative U for the 4 f orbitals, with mixing (α) and screening (w) parameters. These produced robust electronic features with slight modifications in the band gap and the 4 f splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bioinspired mineralizing microenvironments generated by liquid-liquid phase coexistence

Biominerals such as bones, teeth and shells exhibit improved mechanical properties and intricate morphologies not seen in nonbiologically-produced minerals of ostensibly the same composition. These remarkable properties of biogenic minerals are thought to arise due to precise local control over the mineral deposition process, including organic and inorganic inclusions. Understanding how Biology controls the local reaction environment during formation of these materials to control their composition, structure, and properties is a grand challenge that promises to enable new routes to high-performance materials. This project developed multi-compartment bioinspired microreactors as artificial mineralizing vesicles, and used them to understand and control formation of inorganic/organic composite solid materials. A major emphasis was on developing all-aqueous emulsions in which each droplet was a structured microreactor with two or more adjacent phases. This approach provided local control over reaction environment including availability of inclusions such as polypeptides and metal ions, while being sufficiently simple to produce large populations of essentially identical multiphase reactor droplets simultaneously within a batch. Organic/inorganic composite materials could be produced with very high organic content that stabilized the inorganic portions as amorphous materials (e.g., amorphous calcium carbonate) by preventing the typical conversion to more thermodynamically crystalline forms (e.g., calcite). These stabilized amorphous composites could be stored indefinitely and converted to crystalline forms later by removal of the organic inclusions via, for example, heating. Compositional gradients in the organic and inorganic components were embedded during synthesis due to the evolution of the reaction microenvironment, and despite the complexity of this process it occurred similarly across the population of reactive droplets and was hence encoded into the population of resulting composite particles. The approach developed here allows pre-structuring of reactive microenvironments to control the spatiotemporal reaction environment, which is an important step towards rational design and on-demand production of complex functional materials with desired composition, optical properties, and mechanical response.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Semiconductor diode laser material and devices with emission in visible region of the spectrum

Two alloy systems, (AlGa)As and (InGa)P, were studied for their properties relevant to obtaining laser diode operation in the visible region of the spectrum. (AlGa)As was prepared by liquid-phase epitaxy (LPE) and (InGa)P was prepared both by vapor-phase epitaxy and by liquid-phase epitaxy. Various schemes for LPE growth were applied to (InGa)P, one of which was found to be capable of producing device material. All the InGaP device work was done using vapor-phase epitaxy. The most successful devices were fabricated in (AlGa)As using heterojunction structures. At room temperature, the large optical cavity design yielded devices lasing in the red (7000 A). Because of the relatively high threshold due to the basic band structure limitation in this alloy, practical laser diode operation is presently limited to about 7300 A. At liquid-nitrogen temperature, practical continuous-wave operation was obtained at a wavelength of 6500 to 6600 A, with power emission in excess of 50 mW. The lowest pulsed lasing wavelength is 6280 A. At 223 K, lasing was obtained at 6770 A, but with high threshold currents. The work dealing with CW operation at room temperature was successful with practical operation having been achieved to about 7800 A.

Ladany, I.↗
NASA NTRS1982

The C ring of Saturn: A high resolution view of some of its structure

Voyager 2 photopolarimeter stellar occultation data on Saturn C ring are discussed. The overall shape is much like the W-shape of other Saturnian rings and the Uranian epsilon ring. The inner structure is quite complex and it is not possible to locate the region of the weaker 1980S27 resonance. There appear to be pseudoperiodic structures, with very pronounced variations in optical depth. Possibly two isolated resonances in close proximity can develop a gravitational interaction that leads to wave patterns imposed upon the intervening ring material. The strength of the variations noted in optical depth between 90140 and 90175 km is too large to be an artifact. It could be temporal, however.

Lane, A. L.↗
NASA NTRS1988

Ballistic transport in II-VI semiconductor compounds and alloys

Realistic band structures are used in calculating the group velocity and scattering rates for electrons with injection energies up to 1 eV in ZnTe, CdTe, and the low-effective-mass alloy Hg(0.7)Cd(0.3)Te. Scattering from longitudinal optical phonons, ionized impurities, and alloy disorder have been included in the full band-structure calculation, which automatically includes both intra- and intervalley scattering. Of the II-VI materials considered, at 77 K HgCdTe is superior for low injection energies (up to 0.25 eV) while CdTe is superior at higher injection energies (1 eV) at room temperature. The attainable mean free paths (equal to or greater than 1000 A) and group velocities (equal to or greater than 10 to the 8th cm/s) for both systems are comparable to values found in III-V systems.

Berding, M. A.↗
NASA NTRS1997

Laboratory Measurements of Celestial Solids

Our experimental study has focused on laboratory measurements of the low temperature optical properties of a variety of astronomically significant materials in the infrared and mm-wave region of the spectrum. Our far infrared measurements of silicate grains with an open structure have produced a variety of unusual results: (1) the low temperature mass opacity coefficient of small amorphous 2MgO(central dot)SiO2 and MgO(central dot)2SiO2 grains are many times larger than the values previously used for interstellar grain material; (2) all of the amorphous silicate grains studied possess the characteristic temperature dependent signature associated with two level systems in bulk glass; and (3) a smaller but nonzero two level temperature dependence signature is also observed for crystalline particles, its physical origin is unclear. These laboratory measurements yield surprisingly large and variable values for the mm-wave absorption coefficients of small silicate particles similar to interstellar grains, and suggest that the bulk absorptivity of interstellar dust at these long wavelengths will not be well known without such studies. Furthermore, our studies have been useful to better understand the physics of the two level absorption process in amorphous and crystalline grains to gain confidence in the wide applicability of these results.

Sievers, A. J.↗
NASA NTRS2004

Nanocarpets for Trapping Microscopic Particles

Nanocarpets that is, carpets of carbon nanotubes are undergoing development as means of trapping microscopic particles for scientific analysis. Examples of such particles include inorganic particles, pollen, bacteria, and spores. Nanocarpets can be characterized as scaled-down versions of ordinary macroscopic floor carpets, which trap dust and other particulate matter, albeit not purposefully. Nanocarpets can also be characterized as mimicking both the structure and the particle-trapping behavior of ciliated lung epithelia, the carbon nanotubes being analogous to cilia. Carbon nanotubes can easily be chemically functionalized for selective trapping of specific particles of interest. One could, alternatively, use such other three-dimensionally-structured materials as aerogels and activated carbon for the purposeful trapping of microscopic particles. However, nanocarpets offer important advantages over these alternative materials: (1) Nanocarpets are amenable to nonintrusive probing by optical means; and (2) Nanocarpets offer greater surface-to-volume ratios.

Noca, Flavio↗
NASA NTRS2018

Dielectric Properties of Conductively Loaded Polyimides in the Far Infrared

The dielectric properties of selected conductively-loaded polyimide samples are characterized in the microwave through far-infrared wavebands. These materials, belonging to the Vespel family, are more readily formed by direct machining than their ceramic-loaded epoxy counterparts and present an interesting solution for realizing absorptive optical control structures. Measurements spanning a spectral range from 1 to 600 cm(exp −1) (0.03–18 THz) were performed and used in parametrization of the media’s dielectric function at frequencies below ≈3 THz.

Helson, Kyle R.↗
DOE OSTI2022

System and method for sub micron additive manufacturing

An apparatus is disclosed for performing an additive manufacturing operation to form a structure by processing a photopolymer resist material. The apparatus may incorporate a laser for generating a laser beam, and a tunable mask for receiving the laser beam which has an optically dispersive element. The mask splits the laser beam into a plurality of emergent beams each having a subplurality of beamlets of varying or identical intensity, with each beamlet emerging from a unique subsection of illuminated regions of the mask. A collimator collimates at least one of the emergent beams to form a collimated beam. One or more focusing elements focuses the collimated beam into a focused beam which is projected as a focused image plane on or within the resist material. The focused beam simultaneously illuminates a layer of the resist material to process an entire layer in a parallel fashion.

Saha, Sourabh Kumar↗
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗
NASA NTRS1997

The Structure of Active Galactic Nuclei

We are continuing our systematic investigation of the nuclear structure of nearby active galactic nuclei (AGN). Upon completion, our study will characterize hypothetical constructs such as narrow-line clouds, obscuring tori, nuclear gas disks. and central black holes with physical measurements for a complete sample of nearby AGN. The major scientific goals of our program are: (1) the morphology of the NLR; (2) the physical conditions and dynamics of individual clouds in the NLR; (3) the structure and physical conditions of the warm reflecting gas; (4) the structure of the obscuring torus; (5) the population and morphology of nuclear disks/tori in AGN; (6) the physical conditions in nuclear disks; and (7) the masses of central black holes in AGN. We will use the Hubble Space Telescope (HST) to obtain high-resolution images and spatially resolved spectra. Far-UV spectroscopy of emission and absorption in the nuclear regions using HST/FOS and the Hopkins Ultraviolet Telescope (HUT) will help establish physical conditions in the absorbing and emitting gas. By correlating the dynamics and physical conditions of the gas with the morphology revealed through our imaging program, we will be able to examine mechanisms for fueling the central engine and transporting angular momentum. The kinematics of the nuclear gas disks may enable us to measure the mass of the central black hole. Contemporaneous X-ray observations using ASCA will further constrain the ionization structure of any absorbing material. Monitoring of variability in the UV and X-ray absorption will be used to determine the location of the absorbing gas, possibly in the outflowing warm reflecting gas, or the broad-line region, or the atmosphere of the obscuring torus. Supporting ground-based observations in the optical, near-IR, imaging polarimetry, and the radio will complete our picture of the nuclear structures. With a comprehensive survey of these characteristics in a complete sample of nearby AGN, our conclusions should be more reliably extended to AGN as a class.

Kriss, Gerard A.↗
DOE OSTI2022

Nanoscale imaging of phonon dynamics by electron microscopy

Spatially resolved vibrational mapping of nanostructures is indispensable to the development and understanding of thermal nanodevices, modulation of thermal transport and novel nanostructured thermoelectric materials. Through the engineering of complex structures, such as alloys, nanostructures and superlattice interfaces, one can significantly alter the propagation of phonons and suppress material thermal conductivity while maintaining electrical conductivity. There have been no correlative experiments that spatially track the modulation of phonon properties in and around nanostructures due to spatial resolution limitations of conventional optical phonon detection techniques. Here we demonstrate two-dimensional spatial mapping of phonons in a single silicon–germanium (SiGe) quantum dot (QD) using monochromated electron energy loss spectroscopy in the transmission electron microscope. Tracking the variation of the Si optical mode in and around the QD, we observe the nanoscale modification of the composition-induced red shift. We observe non-equilibrium phonons that only exist near the interface and, furthermore, develop a novel technique to differentially map phonon momenta, providing direct evidence that the interplay between diffuse and specular reflection largely depends on the detailed atomistic structure: a major advancement in the field. Our work unveils the non-equilibrium phonon dynamics at nanoscale interfaces and can be used to study actual nanodevices and aid in the understanding of heat dissipation near nanoscale hotspots, which is crucial for future high-performance nanoelectronics.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Evaluation of selected thermal control coatings for long-life space structures

Graphite-reinforced resin matrix composites are being considered for spacecraft structural applications because of their light weight, high stiffness, and lower thermal expansion. Thin protective coatings with stable optical properties and the proper ratio of solar absorption (alpha sub s) to thermal emittance (epsilon) minimize orbital thermal extremes and protect these materials against space environment degradation. Sputtered coatings applied directly to graphite/epoxy composite surfaces and anodized coatings applied to thin aluminum foil were studied for use both as an atomic oxygen barrier and as thermal control coatings. Additional effort was made to develop nickel-based coatings which could be applied directly to composites. These coating systems were selected because their inherent tenacity made them potentially more reliable than commercial white paints for long-life space missions. Results indicate that anodized aluminum foil coatings are suitable for tubular and flat composite structures on large platforms in low Earth orbit. Anodized foil provides protection against some elements of the natural space environment (atomic oxygen, ultraviolet, and particulate radiation) and offers a broad range of tailored alpha sub s/epsilon. The foil is readily available and can be produced in large quantities, while the anodizing process is a routine commercial technique.

Teichman, Louis A.↗
DOE OSTI2021

Three-Dimensional Integration of Functional Oxides and Crystalline Silicon for Optical Neuromorphic Computing Using Nanometer-Scale Oxygen Scavenging Barriers

Dating to the first reports of epitaxial oxide deposition on Si(001), the integration of complex oxides on silicon has been a fast-moving area of research, where fundamental materials physics is intimately connected to tremendous technological promise in such areas as integrated electronics, optical neuromorphic and quantum computing, and sensing, to name a few. Despite their great promise, devices relying on the co-integration of silicon and epitaxial perovskites are typically limited to basic, planar geometries due to practical issues with their fabrication. In this paper, we overcome these long-standing challenges by developing a method to produce high-quality Si(001)/TMO/Si(001)/TMO heterostructures without wafer bonding, resulting in the straightforward three-dimensional integration of functional complex oxides and active Si(001) layers into a technologically relevant platform that is needed for on-chip hardware implementations of neuromorphic computing based on optical signals. We present detailed structural and chemical characterization of our heterostructures and discuss generalized design rules for their fabrication. Our results exponentially expand the universe of practically achievable TMO-based integrated devices and push this promising class of materials closer to realizing their full technological potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tunable exciton binding energy in 2D hybrid layered perovskites through donor–acceptor interactions within the organic layer

The strength of electrostatic interactions within semiconductors strongly affects their performance in optoelectronic devices. An important target is the tuning of a material’s exciton binding energy—the energy binding an electron–hole pair through the electrostatic Coulomb force—independent of its electronic band gap. Here, we report on the doping of a family of two-dimensional hybrid perovskites, in which inorganic lead halide sheets alternate with naphthalene-based organic layers, with tetrachloro-1,2-benzoquinone (TCBQ). For four out of seven n = 1 perovskites, the incorporation of the electron-accepting TCBQ dopant into the organic sublattice containing the electron-donating naphthalene species enabled the tuning of the materials’ 1s exciton binding energy. The naphthalene–TCBQ electron donor–acceptor interactions increased the electrostatic screening of the exciton, in turn lowering its binding energy relative to the undoped perovskite—by almost 50% in one system. Structural and optical characterization showed that the inorganic lattice is not significantly perturbed even though the layer-to-layer spacing increases upon molecular dopant incorporation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Wafer-Scale Synthesis of 2D Materials by an Amorphous Phase-Mediated Crystallization Approach

The interest in the wafer-scale growth of two-dimensional (2D) materials, including transition metal dichalcogenides (TMDCs), has been rising for transitioning from lab-scale devices to commercial-scale systems. Among various synthesis techniques, physical vapor deposition, such as pulsed laser deposition (PLD), has shown promise for the wafer-scale growth of 2D materials. However, due to the high volatility of chalcogen atoms (e.g., S and Se), films deposited by PLD usually suffer from a lack of stoichiometry and chalcogen deficiency. To mitigate this issue, excess chalcogen is necessary during the deposition, which results in problems like uniformity or not being repeatable. This study demonstrates a condensed-phase or amorphous phase-mediated crystallization (APMC) approach for the wafer-scale synthesis of 2D materials. This method uses a room-temperature PLD process for the deposition and formation of amorphous precursors with controlled thicknesses, followed by a post-deposition crystallization process to convert the amorphous materials to crystalline structures. This approach maintains the stoichiometry of the deposited materials throughout the deposition and crystallization process and enables the large-scale synthesis of crystalline 2D materials (e.g., MoS 2 and WSe 2 ) on Si/SiO 2 substrates, which is critical for future wafer-scale electronics. We show that the thickness of the layers can be digitally controlled by the number of laser pulses during the PLD phase. Optical spectroscopy is used to monitor the crystallization dynamics of amorphous layers as a function of annealing temperature. The crystalline quality, domain sizes, and the number of layers were explored using nanoscale and atomistic characterization (e.g., AFM, STEM, and EDS) along with electrical characterization to explore process–structure–performance relationships. Finally, this growth technique is a promising method that could potentially be adopted in conventional semiconductor industries for wafer-scale manufacturing of next-generation electronic and optoelectronic devices.

2D electronics↗
DOE OSTI2021

Characterization of Carrier Cooling Bottleneck in Silicon Nanoparticles by Extreme Ultraviolet (XUV) Transient Absorption Spectroscopy

Silicon nanoparticles have the promise to surpass the theoretical efficiency limit of single-junction silicon photovoltaics by the creation of a “phonon bottleneck,” a theorized slowing of the cooling rate of hot optical phonons that in turn reduces the cooling rate of hot carriers in the material. Verifying the presence of a phonon bottleneck in silicon nanoparticles requires simultaneous resolution of electronic and structural changes at short timescales. Here, extreme ultraviolet transient absorption spectroscopy is used to observe the excited-state electronic and lattice dynamics in polycrystalline silicon nanoparticles following 800 nm photoexcitation, which excites carriers with 0.35 ± 0.03 eV excess energy above the Δ 1 conduction band minimum. The nanoparticles have nominal 100 nm diameters with crystalline grain sizes of about ~16 nm. The extracted carrier–phonon and phonon–phonon relaxation times of the nanoparticles are compared to those for a silicon (100) single-crystal thin film at similar carrier densities (2 × 10 19 cm –3 for the nanoparticles and 6 × 10 19 cm –3 for the film). The measured carrier–phonon and phonon–phonon scattering lifetimes for the polycrystalline nanoparticles are 870 ± 40 fs and 17.5 ± 0.3 ps, respectively, versus 195 ± 20 fs and 8.1 ± 0.2 ps, respectively, for the silicon thin film. Furthermore, the reduced scattering rates observed in the nanoparticles are consistent with the phonon bottleneck hypothesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Recovery of a high-pressure phase formed under laser-driven compression

The recovery of metastable structures formed at high pressure has been a long-standing goal in the field of condensed matter physics. While laser-driven compression has been used as a method to generate novel structures at high pressure, to date no high-pressure phases have been quenched to ambient conditions. Here we demonstrate, using in situ x-ray diffraction and recovery methods, the successful quench of a high-pressure phase which was formed under laser-driven shock compression. We show that tailoring the pressure release path from a shock-compressed state to eliminate sample spall, and therefore excess heating, increases the recovery yield of the high-pressure ω phase of zirconium from 0% to 48%. Our results have important implications for the quenchability of novel phases of matter demonstrated to occur at extreme pressures using nanosecond laser-driven compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗