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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

In this work, the bulk moduli and band gaps of M{sub x}Zn{sub 1−x}O (M = Be, Mg, Ca, Cd) alloys in the whole composition range were quantitatively calculated by using the electronegativity-related models for bulk modulus and band gap, respectively. We found that the change trends of bulk modulus and band gap with an increase of M concentration x are same for Be{sub x}Zn{sub 1−x}O and Cd{sub x}Zn{sub 1−x}O, while the change trends are reverse for Mg{sub x}Zn{sub 1−x}O and Ca{sub x}Zn{sub 1−x}O. It was revealed that the bulk modulus is related to the valence electron density of atoms whereas the band gap is strongly influenced by the detailed chemical bonding behaviors of constituent atoms. The current work provides us a useful guide to compositionally design advanced alloy materials with both good mechanical and optoelectronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Green Catalysts for Reprocessing Thermoset Polyurethanes

Polyurethane (PU) thermosets are usually landfilled at the end of their service lifetimes and cannot be recycled through conventional means. Although dibutyltin dilaurate (DBTDL) is an effective catalyst for reprocessing PU thermosets, organotins are immunotoxic and teratogenic, which is concerning for catalysts embedded within covalent adaptable networks (CANs). Here, we identify Zr(acac) 4 and Zr(tmhd) 4 as catalysts to reprocess PU CANs more sustainably. Thermoset PU foams containing Zr-based catalysts exhibit characteristic stress relaxation times between 6 and 200 s, similar or faster than DBTDL. These catalysts are capable of reprocessing a PU foam for four or five cycles. Dynamic mechanical thermal analysis indicates that zirconium-based catalysts preserve glass transition temperature and crosslink density between cycles and are promising catalysts for bulk reprocessing of thermoset PUs. Here, a solvent-free reprocessing method was developed by co-milling the PU foam and the Zr catalyst. Ultimately, these reprocessing methods using Zr-based catalysts will impart greater sustainability and circularity to PU plastics.

Catalysts↗
DOE OSTI2025

Ambient Rare Earth Metal Electrodeposition in Nitrogen-Coordinated Silylamide Electrolyte

The transition to a sustainable, low-carbon economy demands energy-efficient and environmentally benign methods for rare earth metal (REM) production. Furthermore, while high-temperature molten salt electrolysis remains energy-intensive, corrosive, and environmentally unfriendly, emerging room-temperature processes based on conventional ionic liquids are also hindered by high viscosity and chemical instability. In this study, a nitrogen-coordinated, water-, oxygen-, and fluorine-free silylamide-based electrolyte is presented as a promising system for room-temperature REM electrodeposition. Derived from commercially available lithium silylamide precursors, the system enables facile synthesis, broad electrochemical stability, and tunable metal–ligand interactions. Electrochemical analysis reveals high voltammetric stripping reversibility, stable cathodic and anodic potentials, and selective neodymium (Nd) deposition at appreciable current densities (>1 mA/cm 2 ), with minimal parasitic reactions. Bulk experiments produced high-purity Nd with reproducible performance across multiple batches. Scaled deposition yielded over 1 g of Nd with near-theoretical mass efficiency (0.40 mg/C) and >90% purity. Using sacrificial dysprosium (Dy) and Nd metal anodes, the system maintained constant Nd loading during extended deposition and enabled cathodic codeposition of stripped anode material, demonstrating the electrolyte’s dual functionality for REM electrorefining. Collectively, this silylamide platform offers a compelling combination of electrochemical robustness, chemical resilience, and process scalability for sustainable ambient REM recovery.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H 2 Evolution Rates during Electrochemical CO 2 Reduction

Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term goals in energy and sustainability. Particularly, the interaction between inorganic catalyst surfaces and organic-based ionomers provides an avenue to both steer reaction selectivity and promote activity. In this work, we studied the role of imidazolium-based ionomers for electrocatalytic CO 2 reduction to CO (CO 2 R) on Ag surfaces and found that they produce no effect on CO 2 R activity yet strongly promote the competing hydrogen evolution reaction (HER). By examining the dependence of HER and CO 2 R rates on concentrations of CO 2 and HCO 3 –, we developed a kinetic model that attributes HER promotion to intrinsic promotion of HCO 3 – reduction by imidazolium ionomers. We also show that varying the ionomer structure by changing substituents on the imidazolium ring modulates the HER promotion. This ionomer-structure dependence was analyzed via Taft steric parameters and density functional theory calculations, which suggest that steric bulk from functionalities on the imidazolium ring reduces access of the ionomer to both HCO 3 – and the Ag surface, thus limiting the promotional effect. Our results help develop design rules for ionomer–catalyst interactions in CO 2 R and motivate further work into precisely uncovering the interplay between primary and secondary coordination in determining electrocatalytic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological surface currents accessed through reversible hydrogenation of the three-dimensional bulk

Hydrogen, the smallest and most abundant element in nature, can be efficiently incorporated within a solid and drastically modify its electronic and structural state. In most semiconductors interstitial hydrogen binds to defects and is known to be amphoteric, namely it can act either as a donor (H + ) or an acceptor (H - ) of charge, nearly always counteracting the prevailing conductivity type. Here we demonstrate that hydrogenation resolves an outstanding challenge in chalcogenide classes of three-dimensional (3D) topological insulators and magnets — the control of intrinsic bulk conduction that denies access to quantum surface transport, imposing severe thickness limits on the bulk. With electrons donated by a reversible binding of H + ions to Te(Se) chalcogens, carrier densities are reduced by over 10 20 cm -3 , allowing tuning the Fermi level into the bulk bandgap to enter surface/edge current channels without altering carrier mobility or the bandstructure. The hydrogen-tuned topological nanostructures are stable at room temperature and tunable disregarding bulk size, opening a breadth of device platforms for harnessing emergent topological states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Carrier control in Sn–Pb perovskites via 2D cation engineering for all-perovskite tandem solar cells with improved efficiency and stability

All-perovskite tandem solar cells are promising for achieving photovoltaics with power conversion efficiencies above the detailed balance limit of single-junction cells, while retaining the low cost, light weight and other advantages associated with metal halide perovskite photovoltaics. However, the efficiency and stability of all-perovskite tandem cells are limited by the Sn-Pb-based narrow-bandgap perovskite cells. Here we show that the formation of quasi-two-dimensional (quasi-2D) structure (PEA) 2 GAPb 2 I 7 from additives based on mixed bulky organic cations phenethylammonium (PEA+) and guanidinium (GA+) provides critical defect control to substantially improve the structural and optoelectronic properties of the narrow-bandgap (1.25 eV) Sn-Pb perovskite thin films. Additionally, this 2D additive engineering results in Sn-Pb-based absorbers with low dark carrier density (~1.3 x 10 14 cm -3 ), long bulk carrier lifetime (~9.2 us) and low surface recombination velocity (~1.4 cm s -1 ), leading to 22.1%-efficient single-junction Sn-Pb perovskite cells and 25.5%-efficient all-perovskite two-terminal tandems with high photovoltage and long operational stability.

14 SOLAR ENERGY↗
DOE OSTI2021

In situ Al 2 O 3 incorporation enhances the efficiency of CuIn(S,Se) 2 solar cells prepared from molecular-ink solutions

Here, we report an efficiency enhancement of solution-processed CuIn(S,Se) 2 (CISSe) thin film solar cells via in situ incorporation of Al 2 O 3 . These films were produced using inks containing CuCl, InCl 3 , AlNO 3 (Al/Al + In: 0.1) and thiourea dissolved in methanol. After spin coating of these solutions in air, samples were subjected to a selenization process. Auger electron spectroscopy depth-profiling analysis showed that Al is evenly distributed throughout the bulk of the film. Transmission electron microscopy revealed that AlNO 3 precursor reacted with oxygen to form nanosized amorphous Al 2 O 3 grains located within the bulk and grain boundaries of CISSe, as well as at both the top and bottom interfaces. Power conversion efficiency (PCE) as high as 11.6% (JS C : 35.8 mA cm –2 , V OC : 518 mV, FF: 62.2%, no anti-reflection coating) was achieved with Al–CISSe solar cell devices integrated with CdS (chemical bath deposition, thickness: 80 nm) and ZnO/ITO bilayers (sputtered, thickness: 300 nm). The average PCE (10.1%, $\langle$J SC $\rangle$: 34.5 mA cm –2 , $\langle$V OC $\rangle$: 491 mV, $\langle$FF$\rangle$: 59.8%) was nearly 4% (absolute) higher than that measured on CISSe baseline cells fabricated from solutions without Al ($\langle$PCE$\rangle$ = 6.4%, $\langle$J SC $\rangle$: 32.8 mA cm –2 , $\langle$V OC $\rangle$: 410 mV, $\langle$FF$\rangle$: 47.3%). This in situ Al 2 O 3 incorporation is speculated to play a role in the enhancement of the VOC and FF of the devices through passivation of defects in CISSe reducing interface and bulk recombination, as evidenced by a reduced defect density and an increased activation energy of the dominant recombination mechanism from capacitance and temperature-dependent VOC measurements, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Use of First Order Reversal Curve Measurements to Understand Barkhausen Noise Emission in Nuclear Steel

A prototypical ferritic/martensitic alloy, HT-9, of interest to the nuclear materials community was investigated for microstructure effects on Barkhausen noise emission and first-order reversal curve (FORC) analysis for three different heat-treated samples. It was observed that Barkhausen noise emission and reversible component of magnetization, computed from the FORC data, decreased with increasing measured mechanical hardness. The results are discussed in terms of the use of magnetic signatures for use in nondestructive interrogation of radiation damage and other microstructural changes in ferritic/martensitic alloys. FORC analysis is shown to be particularly useful for detailed characterization of defect density and pinning, which can be correlated to bulk non-destructive evaluation field measurements such as Barkhausen noise emission.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effects of sub-bandgap illumination on electrical properties and detector performances of CdZnTe:In

The effects of sub-bandgap illumination on electrical properties of CdZnTe:In crystals and spectroscopic performances of the fabricated detectors were discussed. The excitation process of charge carriers through thermal and optical transitions at the deep trap could be described by the modified Shockley-Read-Hall model. The ionization probability of the deep donor shows an increase under illumination, which should be responsible for the variation of electrical properties within CdZnTe bulk materials with infrared (IR) irradiation. By applying Ohm's law, diffusion model and interfacial layer-thermionic-diffusion theory, we obtain the decrease of bulk resistivity and the increase of space charge density in the illuminated crystals. Moreover, the illumination induced ionization will further contribute to improving carrier transport property and charge collection efficiency. Consequently, the application of IR irradiation in the standard working environment is of great significance to improve the spectroscopic characteristics of CdZnTe radiation detectors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

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

Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Injection current dependences of electroluminescence transition energy in InGaN/GaN multiple quantum wells light emitting diodes under pulsed current conditions

Injection current dependences of electroluminescence transition energy in blue InGaN/GaN multiple quantum wells light emitting diodes (LEDs) with different quantum barrier thicknesses under pulsed current conditions have been analyzed taking into account the related effects including deformation caused by lattice strain, quantum confined Stark effects due to polarization field partly screened by carriers, band gap renormalization, Stokes-like shift due to compositional fluctuations which are supposed to be random alloy fluctuations in the sub-nanometer scale, band filling effect (Burstein-Moss shift), and quantum levels in finite triangular wells. The bandgap renormalization and band filling effect occurring at high concentrations oppose one another, however, the renormalization effect dominates in the concentration range studied, since the band filling effect arising from the filling in the tail states in the valence band of quantum wells is much smaller than the case in the bulk materials. In order to correlate the carrier densities with current densities, the nonradiative recombination rates were deduced experimentally by curve-fitting to the external quantum efficiencies. The transition energies in LEDs both with 15 nm quantum barriers and 5 nm quantum barriers, calculated using full strengths of theoretical macroscopic polarization given by Barnardini and Fiorentini [Phys. Status Solidi B 216, 391 (1999)] are in excellent accordance with experimental results. The LED with 5 nm barriers has been shown to exhibit a higher transition energy and a smaller blue shift than those of LED with 15 nm barriers, which is mainly caused by the smaller internal polarization field in the quantum wells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The first principle investigations of structural and electronic properties of ZnTe

Structural and electronic properties of ZnTe are investigated within the framework of density functional theory. The pseudopotential method along with local density approximation and generalized gradient approximation for the exchange-correlation potential is used within the quantum espresso package. The optimized equilibrium lattice parameter, bulk modulus and its pressure derivative are determined. The electronic band structure, density of states and partial density of states are calculated. The results are compared with available theoretical calculations and experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

THE 2MASS REDSHIFT SURVEY-DESCRIPTION AND DATA RELEASE

We present the results of the 2MASS Redshift Survey (2MRS), a ten-year project to map the full three-dimensional distribution of galaxies in the nearby universe. The Two Micron All Sky Survey (2MASS) was completed in 2003 and its final data products, including an extended source catalog (XSC), are available online. The 2MASS XSC contains nearly a million galaxies with K{sub s} {<=} 13.5 mag and is essentially complete and mostly unaffected by interstellar extinction and stellar confusion down to a galactic latitude of |b| = 5 Degree-Sign for bright galaxies. Near-infrared wavelengths are sensitive to the old stellar populations that dominate galaxy masses, making 2MASS an excellent starting point to study the distribution of matter in the nearby universe. We selected a sample of 44,599 2MASS galaxies with K{sub s} {<=} 11.75 mag and |b| {>=} 5 Degree-Sign ({>=}8 Degree-Sign toward the Galactic bulge) as the input catalog for our survey. We obtained spectroscopic observations for 11,000 galaxies and used previously obtained velocities for the remainder of the sample to generate a redshift catalog that is 97.6% complete to well-defined limits and covers 91% of the sky. This provides an unprecedented census of galaxy (baryonic mass) concentrations within 300 Mpc. Earlier versions of our survey have been used in a number of publications that have studied the bulk motion of the Local Group, mapped the density and peculiar velocity fields out to 50 h{sup -1} Mpc, detected galaxy groups, and estimated the values of several cosmological parameters. Additionally, we present morphological types for a nearly complete sub-sample of 20,860 galaxies with K{sub s} {<=} 11.25 mag and |b| {>=} 10 Degree-Sign .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Effects of spin excitons on the surface states of SmB 6 : A photoemission study

We present the results of a high-resolution valence-band photoemission spectroscopic study of SmB 6 which shows evidence for a V-shaped density of states of surface origin within the bulk gap. The spectroscopy data are interpreted in terms of the existence of heavy 4 f surface states, which may be useful in resolving the controversy concerning the disparate surface Fermi-surface velocities observed in experiments. Most importantly, we find that the temperature dependence of the valence-band spectrum indicates that a small feature appears at a binding energy of about - 9 meV at low temperatures. We also attribute this feature to a resonance caused by the spin-exciton scattering in SmB 6 which destroys the protection of surface states due to time-reversal invariance and spin-momentum locking. Thus, the existence of a low-energy spin exciton may be responsible for the scattering, which suppresses the formation of coherent surface quasiparticles and the appearance of the saturation of the resistivity to temperatures much lower than the coherence temperature associated with the opening of the bulk gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Ionization by Drift and Ambipolar Electric Fields in Electronegative Capacitive Radio Frequency Plasmas

Unlike {alpha}- and {gamma}-mode operation, electrons accelerated by strong drift and ambipolar electric fields in the plasma bulk and at the sheath edges are found to dominate the ionization in strongly electronegative discharges. These fields are caused by a low bulk conductivity and local maxima of the electron density at the sheath edges, respectively. This drift-ambipolar mode is investigated by kinetic particle simulations, experimental phase-resolved optical emission spectroscopy, and an analytical model in CF{sub 4}. Mode transitions induced by voltage and pressure variations are studied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

SLAC National Accelerator Laboratory FACET & TEST BEAM FACILITIES PROPOSAL: Development of Electron Radiography for Material Science

The material science community is presently limited by diagnostics in both the fabrication of materials and measuring the resulting materials characteristics of these new fabrication techniques. Because of this limitation the community is forced into an empirical mode of material fabrication, where expert judgment is used to guide manufacturing processes and the resulting materials are inspected and tested for the desired characteristics. This development approach can be time consuming and costly. The solution to this problem is to improve our fundamental understanding of materials, which requires the development of new diagnostics capable of measurement at the micron length scale, during both processing and during testing. These new measurements will enable a fundamental understanding of material characteristics allowing the development of predictive models, which will in turn enable material engineering by design rather than today’s empirical approach. Solving this problem has become a grand challenge for the materials science community. Los Alamos plans to address this challenge through the development of new diagnostics capable of measurements at the smallest length scales through the Multi-Probe Diagnostic Hall (MPDH) at the planned MaRIE (Material and Radiation In Extremes) Facility. One of the probes will be a coherent photon beam generated by an FEL driven by a multi-GeV electron beam. The photons will be used for diffraction measurements as well as radiography of relatively thin samples (nearly single grains). The same multi-GeV electron beam can be used to directly radiograph thicker systems (many grains or “bulk” material), providing high resolution measurements of the density distribution of materials during both fabrication and dynamic testing. This technique, electron radiography or eRad, that has been identified by LANL as one of the probes required to meet this grand challenge has never been demonstrated with high energy electrons. We propose to begin development of this technique with the electron beam available at FACET.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Defect-Driven Restructuring of TiO 2 Surface and Modified Reactivity Toward Deposited Gold Atoms

A partially reduced TiO 2 surface exhibits increasingly complex nature when forming various defects, whose stoichiometry, structure and properties are markedly different from those of bulk TiO 2 . Using scanning tunneling microscopy and density functional theory, we investigate different types of surface defects formed by Ti interstitials on TiO 2 (110) and their reactivity toward deposited gold atoms. Sub-stoichiometric strands greatly enhance bonding of Au by transferring the excess charges from the reduced Ti 3+ onto the strands. Thus the sub-stoichiometric strands behave as strong electron donor sites toward reactants. On the contrary, fully stoichiometric nanoclusters provide increased Au bonding through its 1-coordinated oxygen, which acts as a strong electron acceptor site. Specific interactions between Au and defects as well as the implication of electron donor/acceptor complexes for catalytic reactions are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗