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65 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ag-doped As–S–Se chalcogenide glasses: a correlative study of structural and dielectrical properties

This work is focused on investigating the effect of Ag doping on the dielectric and structural properties of the As–S–Se glass system and their suitability for potential applications in optoelectronics, such as electronic and switching components. A series of glasses from the system Agx(As40S30Se30)100-x (x = 5 at.% Ag) were prepared with melt-quenching technique. Morphological and compositional analysis was performed by scanning electron microscopy and energy-dispersive X-ray spectroscopy. Raman spectroscopy measurements have shown structural modifications of the glass network upon Ag doping, with creation of new Ag–(S,Se)–As structures, resulting in increased number of defect states. Variations in dielectric permittivity (e') and dielectric loss (e") were investigated in a wide frequency and temperature range, and explained by dominant dipolar and electronic polarization, as well as correlated with the observed structural changes. Improvement in dielectric properties is observed upon doping with Ag. Furthermore, the low dielectric tangent loss at high frequencies for all glassy samples points to a beneficial ability of the material to absorb energy of the external electric field. Good thermal stability of these glasses is confirmed by the calculated temperature coefficient of the dielectric permittivity. Density of localized states in all glasses was determined from AC conductivity and the dielectric tangent loss using a correlated barrier hopping model, and found to increase with Ag concentration. The overall results suggest that Ag doping enhances the electrical and optical quality of this type of glasses, making them suitable as nonlinear optical materials and their applications in devices.

36 MATERIALS SCIENCE↗
NASA NTRS2020

High Resolution Photoexcitation Measurements Exacerbate the Long-Standing Fe XVII Oscillator Strength Problem

For more than 40 years, most astrophysical observations and laboratory studies of two key soft x-ray diagnostic 2p - 3d transitions, 3C and 3D, in Fe XVII ions found oscillator strength rations f(3C)/f(3D) disagreeing with theory, but uncertainties had precluded definitive statements on this much studied conundrum. Here, we resonantly excite these lines using synchrotron radiation at PETRA III, and reach, at a millionfold lower photon intensities, a 10 times higher spectral resolution, and 3 times smaller uncertainty than earlier work. Our final result of f(3C)/f(3D) = 3.09(8)(6) supports many of the earlier clean astrophysical and laboratory observations, while departing by five sigmas from our own newest large-scale ab initio calculations, and excluding all proposed explanations, including those invoking nonlinear effects and population transfers.

Electron-ion collisions↗
DOE OSTI2020

Machine-Learning-Assisted Synthesis of Polar Racemates

Racemates have recently received attention as nonlinear optical and piezoelectric materials. We report a machine-learning-assisted composition space approach was applied to synthesize the missing M = Ti, Zr members of the Δ,Λ-[Cu(bpy) 2 (H 2 O)] 2 [MF 6 ] 2·3 H 2 O (M = Ti, Zr, Hf; bpy = 2,2'-bipyridine) family (space group: Pna2 1 ). In each (CuO, MO 2 )/bpy/HF(aq) (M = Ti, Zr, Hf) system, the polar noncentrosymmetric racemate (M-NCS) forms in competition with a centrosymmetric one-dimensional chain compound (M-CS) based on alternating Cu(bpy)(H 2 O) 2 2+ and MF 6 2– basic building units (space groups: Ti-CS (Pnma), Zr-CS (P1̅), Hf-CS (P2/n)). Machine learning models were trained on reaction parameters to gain unbiased insight into the underlying statistical trends in each composition space. A human-interpretable decision tree shows that phase selection is driven primarily by the bpy:CuO molar ratio for reactions containing Zr or Hf, and predicts that formation of the Ti-NCS compound requires that the amount of HF present be decreased to raise the pH, which we verified experimentally. Predictive leave-one-metal-out (LOO) models further confirm that behavior in the Ti system is distinct from that of the Zr and Hf systems. The chemical origin of this distinction was probed via fluorine K-edge X-ray absorption spectroscopy. Pre-edge features in the F1s X-ray absorption spectra reveal the strong ligand-to-metal π bonding between Ti(3d – t 2g ) and F(2p) states that distinguishes the TiF 6 2– anion from the ZrF 6 2– and HfF 6 2– anions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamical Nonlinear Inversion of the Surface Photovoltage at Si(100)

A surface photovoltage (SPV) is observed whenever a doped semiconductor with non-negligible band bending is illuminated by light and charge carriers are excited across the band gap. The sign of the SPV depends on the nature of the doping, the amplitude of the SPV increases with the fluence of the light illumination up to a saturation value, which is determined by the doping concentration. We have investigated Si(100) samples with well-characterized doping levels over a wide range of illumination fluences. Surprisingly, the sign of the SPV upon illumination with 532 nm photons reverses for some p-doping concentrations at high fluences. This is a new effect associated with a crossover between electronic excitations in the bulk and at the surface of the semiconductor.

14 SOLAR ENERGY↗
NASA NTRS2012

NASA Tech Briefs, September 2012

Topics covered include: Beat-to-Beat Blood Pressure Monitor; Measurement Techniques for Clock Jitter; Lightweight, Miniature Inertial Measurement System; Optical Density Analysis of X-Rays Utilizing Calibration Tooling to Estimate Thickness of Parts; Fuel Cell/Electrochemical Cell Voltage Monitor; Anomaly Detection Techniques with Real Test Data from a Spinning Turbine Engine-Like Rotor; Measuring Air Leaks into the Vacuum Space of Large Liquid Hydrogen Tanks; Antenna Calibration and Measurement Equipment; Glass Solder Approach for Robust, Low-Loss, Fiber-to-Waveguide Coupling; Lightweight Metal Matrix Composite Segmented for Manufacturing High-Precision Mirrors; Plasma Treatment to Remove Carbon from Indium UV Filters; Telerobotics Workstation (TRWS) for Deep Space Habitats; Single-Pole Double-Throw MMIC Switches for a Microwave Radiometer; On Shaft Data Acquisition System (OSDAS); ASIC Readout Circuit Architecture for Large Geiger Photodiode Arrays; Flexible Architecture for FPGAs in Embedded Systems; Polyurea-Based Aerogel Monoliths and Composites; Resin-Impregnated Carbon Ablator: A New Ablative Material for Hyperbolic Entry Speeds; Self-Cleaning Particulate Prefilter Media; Modular, Rapid Propellant Loading System/Cryogenic Testbed; Compact, Low-Force, Low-Noise Linear Actuator; Loop Heat Pipe with Thermal Control Valve as a Variable Thermal Link; Process for Measuring Over-Center Distances; Hands-Free Transcranial Color Doppler Probe; Improving Balance Function Using Low Levels of Electrical Stimulation of the Balance Organs; Developing Physiologic Models for Emergency Medical Procedures Under Microgravity; PMA-Linked Fluorescence for Rapid Detection of Viable Bacterial Endospores; Portable Intravenous Fluid Production Device for Ground Use; Adaptation of a Filter Assembly to Assess Microbial Bioburden of Pressurant Within a Propulsion System; Multiplexed Force and Deflection Sensing Shell Membranes for Robotic Manipulators; Whispering Gallery Mode Optomechanical Resonator; Vision-Aided Autonomous Landing and Ingress of Micro Aerial Vehicles; Self-Sealing Wet Chemistry Cell for Field Analysis; General MACOS Interface for Modeling and Analysis for Controlled Optical Systems; Mars Technology Rover with Arm-Mounted Percussive Coring Tool, Microimager, and Sample-Handling Encapsulation Containerization Subsystem; Fault-Tolerant, Real-Time, Multi-Core Computer System; Water Detection Based on Object Reflections; SATPLOT for Analysis of SECCHI Heliospheric Imager Data; Plug-in Plan Tool v3.0.3.1; Frequency Correction for MIRO Chirp Transformation Spectroscopy Spectrum; Nonlinear Estimation Approach to Real-Time Georegistration from Aerial Images; Optimal Force Control of Vibro-Impact Systems for Autonomous Drilling Applications; Low-Cost Telemetry System for Small/Micro Satellites; Operator Interface and Control Software for the Reconfigurable Surface System Tri-ATHLETE; and Algorithms for Determining Physical Responses of Structures Under Load.

Source record↗
DOE OSTI2025

The importance of shear on the collective charge transport in CDWs revealed by an XFEL source

Charge transport in materials has an impact on a wide range of devices based on semiconductor, battery, or superconductor technology. Charge transport in sliding charge density waves (CDW) differs from all others in that the atomic lattice is directly involved in the transport process. To obtain an overall picture of the structural changes associated to the collective transport, the large coherent x-ray beam generated by an x-ray free-electron laser (XFEL) source was used. The CDW phase can be retrieved over the entire sample from diffracted intensities using a genetic algorithm. For currents below threshold, increasing shear deformation is observed in the central part of the sample while longitudinal deformation appears above threshold when shear relaxes. Shear thus precedes longitudinal deformation, with relaxation of one leading to the appearance of the other. Moreover, strain accumulates on surface steps in the sliding regime, demonstrating the strong pinning character of these surface discontinuities. The sliding process of nanometric CDW involves macroscopic sample dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In situ x-ray studies of the incipient ZnO atomic layer deposition on In 0.53 Ga 0.47 As

We describe in detail how ZnO films grow on In 0.53 Ga 0.47 As substrates by atomic layer deposition (ALD), employing a suite of in situ synchrotron x-ray techniques. Combining results from different measurements allows the distinguishment of three different growth behaviors: an initial, slow linear growth, often referred to as a growth delay (regime I), followed by a nonlinear growth (regime II), and finally, a steady, linear growth (regime III), the last of which is the self-limited growth behavior characteristic of ALD. By the end of regime I, the In 0.53 Ga 0.47 As surface is covered with an ultrathin, poorly ordered Zn oxide layer. The transition from regime I to II is clearly evidenced by the appearance in the x-ray absorption spectra of characteristic features of the wurtzite structure, as well as the nucleation and growth of ZnO grains (three-dimensional) on top of the poorly ordered Zn oxide layer. Regime II ends when the growth per cycle reaches a constant level. We show that the water pressure during growth has an impact on the duration of the growth delay (regime I), unlike the substrate temperature. In the regime of steady growth, we observe that the rate of deposition obtained for all temperatures inside the ALD window is 0.17 nm cy(-1). The deposition temperature has clear effects on the film texture and initial crystallization behavior, as well as the final crystallinity and thicknesses of the layers adjacent to the In 0.53 Ga 0.47 As substrate. Based on the experimental results and earlier ab initio calculations and Monte Carlo simulations of ZnO ALD on ZnO, we suggest reaction mechanisms consistent with our findings, and we present a model of growth starting from the very earliest stages of deposition to the steady growth regime.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of dynamic Jahn-Teller effect on magnetic excitations, lattice vibration, and thermal conductivity in U 𝑥 ⁢T⁢h 1−𝑥 ⁡O 2 system

Vibrational and magnetic properties of single-crystal uranium-thorium dioxide (U 𝑥 ⁢T⁢h 1−𝑥⁡ O 2 ) with a full range of 0 < 𝑥 < 1 are investigated. Thorium dioxide is a diamagnet whose thermal properties are governed by lattice vibration. The addition of paramagnetic uranium ions leads to the emergence of magnetic effects that alter the thermophysical properties noticeably even at room temperature. The interaction of phonons with magnetic moments of uranium 5⁢𝑓 electrons mediated by magnetoelastic coupling results in an anomalous low-temperature thermal conductivity profile. Analysis of the magnetic susceptibility measurements indicates a departure from the Curie-Weiss relationship characteristic of noninteracting paramagnetic ions, previously associated with the dynamic Jahn-Teller (DJT) effect characterized by coupling between spin and the oxygen sublattice. The T 2⁢g Raman peak position follows a nonlinear trend as a function of uranium concentration and hints that these Raman active optical modes play a role in either DJT or in mediating quadrupole-quadrupole interactions. A first-principle-based thermal transport model is implemented to explain the low-temperature transport measurements, where the anomalous reduction is attributed to phonon-spin resonant scattering. The interplay between spins and phonons is also captured using high-resolution inelastic x-ray scattering (IXS) measurements of phonon linewidths. Our results provide insights into the phonon interactions with the magnetic excitations governing DJT effect and impacting the low-temperature thermal transport processes in this material system. Furthermore, these findings have implications for understanding low-temperature thermal transport and magnetic properties in advanced materials for information processing and energy applications.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Nanoscale ultrafast lattice modulation with a free-electron laser

Ultrafast optical laser-based techniques have enabled the probing of atomistic processes at their intrinsic temporal scales with femto- and attosecond resolution. However, the long wavelengths of optical lasers have prevented their interrogation and manipulation with nanoscale spatial specificity. Advances in hard X-ray free-electron lasers have enabled progress in developing X-ray transient-grating spectroscopy, a technique that aims to coherently control elementary excitations with nanoscale X-ray standing waves. Thus far, the realization of this technique at the nanoscale has been a challenge. Here we demonstrate X-ray transient-grating spectroscopy with spatial periods of the order of 10 nm via the subfemtosecond synchronization of two hard X-ray pump pulses at a precisely controlled crossing angle. This creates a thermal grating and preferentially excites coherent longitudinal acoustic phonon modes with the transient-grating wavevector. On probing with a third, variably delayed, X-ray pulse with the same photon energy, time-and-wavevector-resolved measurements of the modulation of the induced scattering intensity provide evidence of ballistic thermal transport at nanometre scales. Finally, these results highlight the potential of X-ray transient gratings as a powerful platform for studying nanoscale transport in condensed matter and the coherent control of nanoscale dynamics.

nonlinear optics↗
DOE OSTI2023

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V 2 O 5 Double Layers

The 5/6s 2 lone-pair electrons of p-block cations in their lower oxidation states are a versatile electronic and geometric structure motif that can underpin lattice anharmonicity and often engender electronic and structural instabilities that underpin the function of active elements in nonlinear optics, thermochromics, thermoelectrics, neuromorphic computing, and photocatalysis. In contrast to periodic solids where lone-pair-bearing cations are part of the structural framework, installing lone-pair-bearing cations in the interstitial sites of intercalation hosts provides a means of a systematically modulating electronic structure through the choice of the group and the period of the inserted cation while preserving the overall framework connectivity. The extent of stereochemical activity and the energy positioning of lone-pair-derived mid-gap states depend on the cation identity, stoichiometry, and strength of anion hybridization. V 2 O 5 polymorphs are versatile insertion hosts that can accommodate a broad range of s-, p-, and d-block cations. However, the insertion of lone-pair-bearing cations remains largely underexplored. In this article, we examine the implications of varying the 6s 2 cations situated in interlayer sites between condensed [V 4 O 10 ] n double layers. Systematic modulations of lattice distortions, electronic structure, and magnetic ordering are observed with increasing strength of stereochemical activity from group 12 to group 14 cations. We compare and contrast p-block-layered M x V 2 O 5 (M = Hg, Tl, and Pb) compounds and map the significance of local off-centering arising from the stereochemical activity of lone-pair cations to the emergence of filled antibonding lone-pair 6s 2 –O 2p-hybridized mid-gap states mediated by second-order Jahn–Teller distortions. Crystallographic studies of cation coordination environments and the resulting modulation of V–V interactions have been used in conjunction with variable-energy hard X-ray photoelectron spectroscopy measurements, first-principles electronic structure calculations, and crystal orbital Hamilton population analyses to decipher the origins of stereochemical activity. Magnetic susceptibility measurements reveal antiferromagnetic signatures for all the three compounds. However, the differences in V–V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 160 and 260 K for Hg 0.5 V 2 O 5 and δ-Tl 0.5 V 2 O 5 , respectively, as compared to 7 K for δ-Pb 0.5 V 2 O 5 . In δ-Pb 0.5 V 2 O 5 , the strong stereochemical activity of electron lone pairs and the resulting electrostatic repulsions enforce superlattice ordering, which strongly modifies the electronic localization patterns along the [V 4 O 10 ] slabs, resulting in disrupted magnetic ordering and an anomalously low ordering temperature. The results demonstrate a versatile strategy for toggling the stereochemical activity of electron lone pairs to modify the electronic structure near the Fermi level and to mediate superexchange interactions.

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

Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Seven acentric sulfides Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba 6 Ag 4 Sn 4 S 16 structure type. The Sn-containing compound exhibits high structural similarity to Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 . The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba 6 (Cu 1.9 Zn 1.1 )Sn 4 S 16 possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. Here, a density functional theory calculation revealed that CuS 4 and SnS 4 tetrahedra significantly contribute to the SHG response in Ba 6 (Cu 2 Mg)Sn 4 S 16 , which also confirmed that CuS 4 tetrahedra are crucial for the stability and optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗