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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Etching-Chemistry-Driven Ruthenium Doping on Ti 3 C 2 T x MXene for Optimizing Electrochemical Performance

We demonstrate that the etching chemistry used during MXene synthesis from Ti 3 AlC 2 MAX phase significantly influences surface functionalization and structural vacancies, which in turn affect ruthenium (Ru) ion interactions. Using hydrofluoric acid (HF) and ammonium bifluoride (NH 4 HF 2 ) as etchants, we obtained MXene surfaces with distinct functional groups and Ti vacancies that impact Ru ion interactions and electrochemical performance. Both MXene variants (labeled MX(H) and MX(N), respectively) exhibited negative zeta potentials in their pristine state, but upon the addition of Ru the zeta potential for MX(H) reached 12.9 mV while that for MX(N) remained negative at −6.4 mV. This adsorption resulted in a 14.4-fold increase in the specific capacitance of MX(H)/Ru compared to pristine MX(H), whereas MX(N)/Ru exhibited only a 4.4-fold increase over its pristine counterpart. X-ray diffraction analysis identified the formation of ammonium titanium oxide fluoride, (NH 4 ) 3 TiOF 5 , on MX(N), which likely contributed to its reduced Ru adsorption. X-ray photoelectron spectroscopy suggested the presence of Ti vacancies in both MXene variants; however, their behavior toward Ru accommodation differed markedly, with MX(H) showing the most obvious shift in the Ti 2p peak in the XPS survey spectrum, while MX(N) showed the most obvious shift in the C 1s peak. Electron paramagnetic resonance spectroscopy further demonstrated a distinct alteration in the spectral signatures of MX(H) upon Ru addition, in contrast to the negligible changes in MX(N), indicating effective passivation of the Ti defect sites in MX(H) via vacancy-assisted Ru doping. Cyclic voltammetry showed that Ru-incorporated MX(H) nanocomposites exhibit more efficient redox-active sites, as reflected in their higher capacitance values. These findings highlight the pivotal role of MXene surface chemistry in controlling cation adsorption, providing valuable insights for the rational design of high-performance electrodes.

2D surface engineering↗
DOE OSTI2018

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the work function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2 . Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2 -based integrated electronics and indicate the importance of defect control and layer passivation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The effects of the initial stages of native-oxide formation on the surface properties of GaSb (001)

Atomically clean surfaces of n-type GaSb (001) have been prepared by a combination of ex-situ wet-chemical treatment in HCl and in-situ annealing in a flux of H atoms in ultra-high vacuum (UHV). The surfaces are exposed to 'excited' O{sub 2} and studied using primarily x-ray photoelectron spectroscopy. Low O{sub 2} exposures, up to {approx}3 Multiplication-Sign 10{sup 3} Langmuirs (L), result in a partial passivation of electrically active defects as shown by a decrease in upward band bending. Adsorption of O{sub 2} in this exposure range appears to form mainly Ga{sup +1} sites, with little or no indication of Ga{sup +3}, and saturates at an O coverage of {approx}0.2-0.3 monolayers. For exposures of {approx}10{sup 4} L or higher, oxidation occurs through insertion into Ga-Sb bonds as indicated by the onset of Ga{sup +3} as well as of Sb{sup +4} and/or Sb{sup +5} together with the appearance of an O 1s feature. Defects resulting from this process cause a reversal of the band-bending change seen for smaller exposures. Data obtained for the composition of a native oxide formed in situ in UHV are compared with those for a 'practical' surface produced by processing under ambient conditions. These results suggest an optimum procedure for forming a Ga{sub 2}O{sub 3} layer prior to the growth by atomic layer deposition of an Al{sub 2}O{sub 3} layer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Vertical β -Ga2O3 metal–insulator–semiconductor diodes with an ultrathin boron nitride interlayer

In this work, we demonstrate the high performance of β-Ga2O3 metal–insulator–semiconductor (MIS) diodes. An ultrathin boron nitride (BN) interlayer is directly grown on the Ga2O3 substrate by pulsed laser deposition. X-ray photoelectron spectroscopy, Raman spectroscopy, and high-resolution transmission electron microscopy confirm the existence of a 2.8 nm BN interlayer. Remarkably, with the insertion of the ultrathin BN layer, the breakdown voltage is improved from 732 V for Ga2O3 Schottky barrier diodes to 1035 V for Ga2O3 MIS diodes owing to the passivated surface-related defects and reduced reverse leakage currents. Our approach shows a promising way to improve the breakdown performance of Ga2O3-based devices for next-generation high-power electronics.

Physics↗
NASA NTRS1995

Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

Pohorille, Andrew↗
DOE OSTI2022

Utilizing Ultraviolet Photons to Generate Single-Photon Emitters in Semiconductor Monolayers

The understanding and controlled creation of atomic defects in semiconductor transition metal dichalcogenides (TMDs) are highly relevant to their applications in high-performance quantum optics and nanoelectronic devices. Here, we demonstrate a versatile approach in generating single-photon emitters in MoS 2 monolayers using widely attainable UV light. We discover that only defects engendered by UV photons in vacuum exhibit single-photon-emitter characteristics, whereas those created in air lack quantum emission attributes. In combination with theoretical calculations, we assign the defects generated in vacuum to unpassivated sulfur vacancies, whose highly localized midgap states give rise to single-photon emission. In contrast, UV irradiation of the MoS 2 monolayers in air results in oxygen-passivated sulfur vacancies, whose optical properties are likely governed by their pristine band-to-defect band optical transitions. Furthermore, these findings suggest that widely available light sources such as UV light can be utilized for creating quantum photon sources in TMDs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Interface Defect Engineering for Improved Graphene-Oxide-Semiconductor Junction Photodetectors

The deeply depleted graphene-oxide-semiconductor (D 2 GOS) junction detector provides an effective architecture for photodetection, enabling direct readout of photogenerated charge. Because of an inherent gain mechanism proportional to graphene’s high mobility (μ), this detector architecture exhibits large responsivities and signal-to-noise ratios (SNR). The ultimate sensitivity of the D2GOS junction detector may be limited, however, because of the generation of dark charge originating from interface states at the semiconductor/dielectric junction. Here, we examine the performance limitations caused by dark charge and demonstrate its mitigation via the creation of low interface defect junctions enabled by surface passivation. The resulting devices exhibit responsivities exceeding 10 000 A/W—a value which is 10× greater than that of analogous devices without the passivating thermal oxide. Finally, with cooling of the detector, the responsivity further increases to over 25 000 A/W, underscoring the impact of surface generation on performance and thus the necessity of minimizing interfacial defects for this class of photodetector.

2D detector↗
DOE OSTI2018

CdCl 2 passivation of polycrystalline CdMgTe and CdZnTe absorbers for tandem photovoltaic cells

As single-junction silicon solar cells approach their theoretical limits, tandems provide the primary path to higher efficiencies. CdTe alloys can be tuned with magnesium (CdMgTe) or zinc (CdZnTe) for ideal tandem pairing with silicon. A II-VI/Si tandem holds the greatest promise for inexpensive, high-efficiency top cells that can be quickly deployed in the market using existing polycrystalline CdTe manufacturing lines combined with mature silicon production lines. Currently, all high efficiency polycrystalline CdTe cells require a chloride-based passivation process to passivate grain boundaries and bulk defects. This research examines the rich chemistry and physics that has historically limited performance when extending Cl treatments to polycrystalline 1.7-eV CdMgTe and CdZnTe absorbers. A combination of transmittance, quantum efficiency, photoluminescence, transmission electron microscopy, and energy-dispersive X-ray spectroscopy clearly reveals that during passivation, Mg segregates and out-diffuses, initially at the grain boundaries but eventually throughout the bulk. CdZnTe exhibits similar Zn segregation behavior; however, the onset and progression is localized to the back of the device. After passivation, CdMgTe and CdZnTe can render a layer that is reduced to predominantly CdTe electro-optical behavior. Furthermore, contact instabilities caused by inter-diffusion between the layers create additional complications. The results outline critical issues and paths for these materials to be successfully implemented in Si-based tandems and other applications.

14 SOLAR ENERGY↗
DOE OSTI2012

Effects of hydrogenation on non-radiative defects in GaNP and GaNAs alloys: An optically detected magnetic resonance study

Photoluminescence and optically detected magnetic resonance techniques are utilized to study defect properties of GaNP and GaNAs alloys subjected to post-growth hydrogenation by low-energy sub-threshold ion beam irradiation. It is found that in GaNP H incorporation leads to activation of new defects, which has a Ga interstitial (Ga{sub i}) atom at its core and may also involve a H atom as a partner. The observed activation critically depends on the presence of N in the alloy, as it does not occur in GaP with a low level of N doping. In sharp contrast, in GaNAs hydrogen is found to efficiently passivate Ga{sub i}-related defects present in the as-grown material. A possible mechanism responsible for the observed difference in the H behavior in GaNP and GaNAs is discussed.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Coriolis-force-induced trajectory and endpoint deviations in the reaching movements of labyrinthine-defective subjects

When reaching movements are made during passive constant velocity body rotation, inertial Coriolis accelerations are generated that displace both movement paths and endpoints in their direction. These findings directly contradict equilibrium point theories of movement control. However, it has been argued that these movement errors relate to subjects sensing their body rotation through continuing vestibular activity and making corrective movements. In the present study, we evaluated the reaching movements of five labyrinthine-defective subjects (lacking both semicircular canal and otolith function) who cannot sense passive body rotation in the dark and five age-matched, normal control subjects. Each pointed 40 times in complete darkness to the location of a just extinguished visual target before, during, and after constant velocity rotation at 10 rpm in the center of a fully enclosed slow rotation room. All subjects, including the normal controls, always felt completely stationary when making their movements. During rotation, both groups initially showed large deviations of their movement paths and endpoints in the direction of the transient Coriolis forces generated by their movements. With additional per-rotation movements, both groups showed complete adaptation of movement curvature (restoration of straight-line reaches) during rotation. The labyrinthine-defective subjects, however, failed to regain fully accurate movement endpoints after 40 reaches, unlike the control subjects who did so within 11 reaches. Postrotation, both groups' movements initially had mirror image curvatures to their initial per-rotation reaches; the endpoint aftereffects were significantly different from prerotation baseline for the control subjects but not for the labyrinthine-defective subjects reflecting the smaller amount of endpoint adaptation they achieved during rotation. The labyrinthine-defective subjects' movements had significantly lower peak velocity, higher peak elevation, lower terminal velocity, and a more vertical touchdown than those of the control subjects. Thus the way their reaches terminated denied them the somatosensory contact cues necessary for full endpoint adaptation. These findings fully contradict equilibrium point theories of movement control. They emphasize the importance of contact cues in adaptive movement control and indicate that movement errors generated by Coriolis perturbations of limb movements reveal characteristics of motor planning and adaptation in both healthy and clinical populations.

NASA Discipline Neuroscience↗
DOE OSTI2017

Magnetite nano-islands on silicon-carbide with graphene

X-ray magnetic circular dichroism (XMCD) measurements of iron nano-islands grown on graphene and covered with a Au film for passivation reveal that the oxidation through defects in the Au film spontaneously leads to the formation of magnetite nano-particles (i.e., Fe3O4). The Fe nano-islands (20 and 75 monolayers; MLs) are grown on epitaxial graphene formed by thermally annealing 6H-SiC(0001) and subsequently covered, in the growth chamber, with nominal 20 layers of Au. Our X-ray absorption spectroscopy and XMCD measurements at applied magnetic fields show that the thin film (20 ML) is totally converted to magnetite, whereas the thicker film (75 ML) exhibits properties of magnetite but also those of pure metallic iron. Temperature dependence of the XMCD signal (of both samples) shows a clear transition at T V ≈120 TV≈120 K consistent with the Verwey transition of bulk magnetite. These results have implications on the synthesis of magnetite nano-crystals and also on their regular arrangements on functional substrates such as graphene.

Anderson, Nathaniel A.↗
DOE OSTI2015

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Effects of Plasma Hydrogenation on Trapping Properties of Dislocations in Heteroepitaxial InP/GaAs

In previous work, we have demonstrated the effectiveness of a post-growth hydrogen plasma treatment for passivating the electrical activity of dislocations in metalorganic chemical vapor deposition (MOCVD) grown InP on GaAs substrates by a more than two order of magnitude reduction in deep level concentration and an improvement in reverse bias leakage current by a factor of approx. 20. These results make plasma hydrogenation an extremely promising technique for achieving high efficiency large area and light weight heteroepitaxial InP solar cells for space applications. In this work we investigate the carrier trapping process by dislocations in heteroepitaxial InP/GaAs and the role of hydrogen passivation on this process. It is shown that the charge trapping kinetics of dislocations after hydrogen passivation are significantly altered, approaching point defect-like behavior consistent with a transformation from a high concentration of dislocation-related defect bands within the InP bandgap to a low concentration of individual deep levels after hydrogen passivation. It is further shown that the "apparent" activation energies of dislocation related deep levels, before and after passivation, reduce by approx. 70 meV as DLTS fill pulse times are increased from 1 usec. to 1 msec. A model is proposed which explains these effects based on a reduction of Coulombic interaction between individual core sites along the dislocation cores by hydrogen incorporation. Knowledge of the trapping properties in these specific structures is important to develop optimum, low loss heteroepitaxial InP cells.

Ringel, S. A.↗
DOE OSTI2024

In-situ ETEM study of plasma-facing tungsten nanofuzz oxidation at atmospheric pressure: Microstructure evolution and substrate-free oxidation kinetics

To enable sustainable carbon-free fusion energy, managing reactor structural material degradation during normal operation as well as accident scenarios is vital. Tungsten (W) plasma-facing materials (PFMs) are susceptible to aggressive high-temperature oxidation during air-ingress fusion reactor accidents, yet there's a lack of oxidation kinetic data for irradiated tungsten. Here, in this study, we utilize atmospheric environmental transmission electron microscopy (ETEM) to present the first kinetic data for substrate-free W nanofuzz oxidation at 400 ºC and 500 ºC in 1 bar dry air. Comparison with pristine bulk W during the early parabolic stage suggests an irradiationdecelerated oxidation for W nanofuzz. Our time-resolved in-situ characterization reveals a durable amorphous surface oxide, likely promoted by high-flux He + irradiation-induced surface defects, serving as an effective passivating layer that impedes nanofuzz oxidation onset. This surface oxide layer also interfaces well with newly formed orthorhombic WO 3 , facilitated by stress relief through He bubble shrinkage, providing lasting passivating protection throughout the nanofuzz parabolic oxidation. This new finding challenges conventional notions of irradiation's negative impact on metal oxidation, and calls for advanced characterization to enhance our understanding of fusion energy materials degradation, informed by further accident modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Perovskite-Fullerene Hybrid Materials Eliminate Hysteresis In Planar Diodes

Solution-processed planar perovskite devices are highly desirable in a wide variety of optoelectronic applications; however, they are prone to hysteresis and current instabilities. Here we report the first perovskite–PCBM hybrid solid with significantly reduced hysteresis and recombination loss achieved in a single step. This new material displays an efficient electrically coupled microstructure: PCBM is homogeneously distributed throughout the film at perovskite grain boundaries. The PCBM passivates the key PbI3 antisite defects during the perovskite self-assembly, as revealed by theory and experiment. Photoluminescence transient spectroscopy proves that the PCBM phase promotes electron extraction. We showcase this mixed material in planar solar cells that feature low hysteresis and enhanced photovoltage. Using conductive AFM studies, we reveal the memristive properties of perovskite films. We close by positing that PCBM, by tying up both halide-rich antisites and unincorporated halides, reduces electric field-induced anion migration that may give rise to hysteresis and unstable diode behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An interface stabilized perovskite solar cell with high stabilized efficiency and low voltage loss

Stabilization of the crystal phase of inorganic/organic lead halide perovskites is critical for their high performance optoelectronic devices. However, due to the highly ionic nature of perovskite crystals, even phase stabilized polycrystalline perovskites can undergo undesirable phase transitions when exposed to a destabilizing environment. While various surface passivating agents have been developed to improve the device performance of perovskite solar cells, conventional deposition methods using a protic polar solvent, mainly isopropyl alcohol (IPA), results in a destabilization of the underlying perovskite layer and an undesirable degradation of device properties. We demonstrate the hidden role of IPA in surface treatments and develop a strategy in which the passivating agent is deposited without destabilizing the high quality perovskite underlayer. This strategy maximizes and stabilizes device performance by suppressing the formation of the perovskite δ-phase and amorphous phase during surface treatment, which is observed using conventional methods. Our strategy also effectively passivates surface and grain boundary defects, minimizing non-radiative recombination sites, and preventing carrier quenching at the perovskite interface. This results in an open-circuit-voltage loss of only ~340 mV, a champion device with a power conversion efficiency of 23.4% from a reverse current–voltage scan, a device with a record certified stabilized PCE of 22.6%, and enhanced operational stability. In addition, our perovskite solar cell exhibits an electroluminescence external quantum efficiency up to 8.9%.

14 SOLAR ENERGY↗
DOE OSTI2015

Pd nanoparticles on ZnO-passivated porous carbon by atomic layer deposition: an effective electrochemical catalyst for Li-O 2 battery

Uniformly dispersed Pd nanoparticles on ZnO-passivated porous carbon were synthesized via an atomic layer deposition (ALD) technique, which was tested as a cathode material in a rechargeable Li-O-2 battery, showing a highly active catalytic effect toward the electrochemical reactions-in particular, the oxygen evolution reaction. Transmission electron microscopy (TEM) showed discrete crystalline nanoparticles decorating the surface of the ZnO-passivated porous carbon support in which the size could be controlled in the range of 3-6 nm, depending on the number of Pd ALD cycles performed. X-ray absorption spectroscopy (XAS) at the Pd Kedge revealed that the carbon-supported Pd existed in a mixed phase of metallic palladium and palladium oxide. The ZnO-passivated layer effectively blocks the defect sites on the carbon surface, minimizing the electrolyte decomposition. Our results suggest that ALD is a promising technique for tailoring the surface composition and structure of nanoporous supports for Li-O-2 batteries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗