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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transparent and Conductive Inorganic/Polymer‐Composite Encapsulants for Long‐Term Perovskite Solar Cells Operation

An innovative inorganic/polymer-composite encapsulation scheme comprising a polymer-based transparent conductive composite (TCC) coupled with a transparent conductive oxide is introduced to extend the lifetime of moisture-sensitive devices such as perovskite solar cells (PSC). The TCC comprises conductive silver-coated polymethyl methacrylate (Ag-PMMA) microsphere fillers protruding from a transparent non-conductive polymer matrix. TCC samples (5% Ag-PMMA by area) demonstrate high optical transparencies (%T approx. 85% in the 370–1200 nm region), low out-of-plane electrical resistivities (R < 0.2 Ω cm 2 ), and equilibrium permeabilities of less than 1 g mm/m 2 /day, all of which are well-maintained after 1,000 hours of environmental exposure. In practice, the TCC is employed between two indium zinc oxide (IZO) thin films, with the in-plane conductivity of IZO and the out-of-plane conductivity of TCC working collectively to function as a single encapsulating electrode. This encapsulation scheme is exemplified by benchmarking performances of PSCs subjected to accelerated aging conditions of quasi-maximum power point tracking under light soaking in air at 50 °C, 40% R.H. to 60% R.H. Notable improvements in operational lifetimes are observed, with a champion encapsulated PSC maintaining over 90% of its initial efficiency of 21.65% for up to 1,430 hours, compare to less than 300 hours for an unencapsulated control.

14 SOLAR ENERGY↗
DOE OSTI2023

Nonlinear Loss Engineering in Near‐Zero‐Index Bulk Materials

Transparent conducting oxides (TCOs) show unprecedented optical nonlinearities in the near infrared wavelength range, where the real part of their linear refractive index approaches zero. More specifically, the Kerr nonlinearities of these materials have sparked widespread attention due to their magnitude and speed. However, due to the absorptive nature of these nonlinear processes, it is of fundamental interest to further investigate the imaginary component of the nonlinear index. The present work studies the nonlinear optical absorption properties of aluminium‐doped zinc oxide (AZO) thin films in their near‐zero‐index (NZI) spectral window. It is found that the imaginary part of the refractive index is reduced under optical excitation such that the field penetration depth more than doubles. An optically induced shift of the NZI bandwidth of ≈120 nm for a pump intensity of 1.3 TW cm −2 is also demonstrated. Looking into the optically induced spectral redistribution of the probe signal, local net gain is recorded, which is ascribed to a nonlinear adiabatic energy transfer. The present study adds key information about the fundamental interplay between real and imaginary nonlinear indices in NZI media, while advancing parametric amplification as viable direction for loss compensation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ToF-SIMS in material research: A view from nanoscale hydrogen detection

Hydrogen in materials has attracted tremendous interest as its incorporation leads to significant alterations in nanoscale structure, composition, and chemistry, impacting functional properties. It has also been integral to nuclear fusion reactors and is considered a future clean energy source. However, nanoscale characterization and manipulation of hydrogen in materials are challenging as only a selected few analytical techniques can readily detect hydrogen, among which time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a unique and powerful one due to its excellent detection limit along with decent depth and lateral resolutions. Here, in this review, we discuss, using selected examples, how to detect and quantify hydrogen in materials by ToF-SIMS and its impact on revealing the hydrogenation/protonation-induced novel functional states in different classes of materials. In addition, we present our protocols on sample preparation and experimental conditions optimization, allowing us to achieve the best possible results. Finally, we highlight future research directions that can lead to the discovery of novel functional states and ultimately provide a deeper understanding of scientific questions in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strain-Driven Surface Reactivity in Magnesium-Ion Battery Cathodes

Successful deployment of a Mg-ion battery requires cathodes that can achieve reversible Mg intercalation and high energy density. Recent theoretical and experimental studies indicated that the overall transport is likely limited by sluggish Mg transport at the cathode-electrolyte interface and not Mg diffusion through bulk. Here, in this work, we investigated the surface electrochemical activity of Mg ions by using a spinel-structured manganese oxide thin-film model system and in situ X-ray scattering. In combination with post-mortem microscopy analysis, we found that magnesium insertion was more favorable than subsequent extraction near the surface of the Mg x Mn 2 O 4 film, resulting in overmagnesiation, and eventually amorphization of the surface. This structural irreversibility and high overpotential required for Mg extraction could explain significant voltage hysteresis and Mg surface enrichment previously observed in bulk cathodes. Density functional theory calculations suggested that the tendency for the Mg surface enrichment could be associated with Mg diffusion kinetics, which varies with the strain state evolved due to constrained film volume change during Mg insertion and extraction. Particularly, out-of-plane Mg migration was predicted to be favorable in the tensile strain rather than in the compressive case.

25 ENERGY STORAGE↗
DOE OSTI2023

In Situ Raman Mapping of Si Island Electrodes and Stress Modeling as a Function of Lithiation and Size

Si is known for cracking and delamination during electrochemical cycling of a battery due to the large volume change associated with Li insertion and extraction. However, it has been found experimentally that patterned Si island electrodes that are 200 nm thick and less than 7 μm wide can deform in a purely elastic manner. Inspired by this, we performed in situ Raman stress characterization of model poly-crystalline Si island electrodes using an electrochemical cell coupled with an immersion objective lens and designed for a short working distance. A 5 μm wide Si island electrode showed a parabolic stress profile during lithiation, while for a 15 μm Si island electrode, a stress plateau in the center of the electrode was observed. A continuum model with coupled electro-chemo-mechanical (ECM) physics was established to understand the stress measurement. A qualitative agreement was reached between modeling and experimental data, and the critical size effect could be explained by the Li diffusive flux as governed by competition between the Li concentration and hydrostatic stress gradients. Below the critical size, the stress gradient drives Li toward the edges, where the electrode volume is free to expand, while above the critical size, the stress plateau inhibits Li diffusion to the edge and forces destructive stress relief by cracking. Furthermore, this work represents a promising methodology for in situ characterization of ECM coupling in battery electrodes, with suggestions provided for further improvement.

25 ENERGY STORAGE↗
DOE OSTI2024

Oxygen Vacancies Alter Methanol Oxidation Pathways on NiOOH

A thorough comprehension of the mechanism underlying the methanol oxidation reaction (MOR) on Ni-based catalysts is critical for future electrocatalytic design and development. However, the mechanism of MOR on these materials remains a matter of controversy. Herein, we combine in situ surface-enhanced infrared absorption spectroscopy (SEIRAS) and density functional theory (DFT) calculations to identify the active sites and determine the mechanism of MOR on monometallic Ni-based catalysts in alkaline media. The SEIRAS results show that formate and (bi)carbonate are formed after the commencement of the MOR with potential-dependent relative distributions. These spectroscopic results are in good agreement with the DFT-computed reaction profiles over an oxygen vacancy, suggesting that the MOR mainly proceeds through the formate-involving pathway, in which the early consumption of methanol yields formate as the major product, while increasing potential drives further oxidation of formate to (bi)carbonate. We also find a parallel pathway for the generation of (bi)carbonate at high potentials that bypasses the formation of formate. The two main pathways are thermodynamically more feasible than the one predominantly reported in the literature for MOR on NiOOH that involves CHO and/or CO as key intermediates. These DFT results are supported by spectroscopic evidence showing that no band associated with CHO or CO can be detected by SEIRAS, which is attributed to the nature of the oxygen vacancies as the active sites, suppressing deep dehydrogenation of CH 2 O to CHO. Furthermore, this work thus shows the promising role of defect engineering in promoting the electrocatalytic MOR activity and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Fabrication of hybrid tin oxide‐cellulose nanocomposite as the flexible and thin supercapacitor

Abstract Microfibrillated cellulose (MFC) with reinforcing effects is a useful building block in the fabrication of flexible and thin supercapacitors. Herein, a hybrid tin oxide‐cellulose nanocomposite was hydrothermally produced and coated on MFC thin films to form a supercapacitor. The hybrid tin oxide‐cellulose thin films were structurally analyzed using scanning electrode microscopy, Fourier transform infrared spectroscopy and x‐ray diffraction. The cellulose thin film with the highest loading of hybrid tin oxide‐cellulose nanocomposite exhibited a specific capacitance of 225.88 F g −1 at 100 mV s −1 and 486.38 F g −1 at 20 mV s −1 in the three‐electrode electrochemical system. In addition, it revealed good cyclic stability up to 40 cycles run continuously with 95% cyclic retention. The high specific capacitance and superior cyclic stability could be related to the enhanced charge mobility and ion diffusion between the solid and electrolyte interface. The cellulose thin film coated with flower‐like hybrid nanocomposite showed great potential in energy storage.

Letchumanan, Iswary↗
DOE OSTI2023

Support Effect Studied on Thin-Film Perovskites

Some functional oxides exhibit strong support effects but typically have low surface areas and stabilities that negate the promotional effects. The primary goal of our work in the past three years was to develop high-surface-area versions of these supports by Atomic Layer Deposition onto stable supports, then use these to understand how the oxide supports affect the metal catalytic properties. The primary application targeted for these materials was methane oxidation and related reactions for emissions control. Systems of particular interest were supported, precious metals on thin-film perovskites in order to develop “intelligent” catalysts in which the metal can reversibly ex-solve from perovskite lattices. This following report lists the papers that were published with the support of this DOE grant, together with a brief summary of the results from each paper.

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

Thermal Conductivity of β-Phase Ga 2 O 3 and (Al x Ga 1– x ) 2 O 3 Heteroepitaxial Thin Films

Heteroepitaxy of β-phase gallium oxide (β-Ga 2 O 3 ) thin films on foreign substrates shows promise for the development of next-generation deep ultraviolet solar blind photodetectors and power electronic devices. In this work, the influences of the film thickness and crystallinity on the thermal conductivity of ($\bar{2}01$)-oriented β-Ga 2 O 3 heteroepitaxial thin films were investigated. Unintentionally doped β-Ga 2 O 3 thin films were grown on c-plane sapphire substrates with off-axis angles of 0° and 6° toward $\langle$$11\bar{2}0$$\rangle$ via metal–organic vapor phase epitaxy (MOVPE) and low-pressure chemical vapor deposition. The surface morphology and crystal quality of the β-Ga 2 O 3 thin films were characterized using scanning electron microscopy, X-ray diffraction, and Raman spectroscopy. The thermal conductivities of the β-Ga 2 O 3 films were measured via time-domain thermoreflectance. The interface quality was studied using scanning transmission electron microscopy. The measured thermal conductivities of the submicron-thick β-Ga 2 O 3 thin films were relatively low as compared to the intrinsic bulk value. The measured thin film thermal conductivities were compared with the Debye–Callaway model incorporating phononic parameters derived from first-principles calculations. The comparison suggests that the reduction in the thin film thermal conductivity can be partially attributed to the enhanced phonon-boundary scattering when the film thickness decreases. They were found to be a strong function of not only the layer thickness but also the film quality, resulting from growth on substrates with different offcut angles. Growth of β-Ga 2 O 3 films on 6° offcut sapphire substrates was found to result in higher crystallinity and thermal conductivity than films grown on on-axis c-plane sapphire. However, the β-Ga 2 O 3 films grown on 6° offcut sapphire exhibit a lower thermal boundary conductance at the β-Ga 2 O 3 /sapphire heterointerface. In addition, the thermal conductivity of MOVPE-grown ($\bar{2}01$)-oriented β-(Al x Ga 1–x ) 2 O 3 thin films with Al compositions ranging from 2% to 43% was characterized. Because of phonon-alloy disorder scattering, the β-(Al x Ga 1–x ) 2 O 3 films exhibit lower thermal conductivities (2.8–4.7 W/m∙K) than the β-Ga 2 O 3 thin films. The dominance of the alloy disorder scattering in β-(Al x Ga 1–x ) 2 O 3 is further evidenced by the weak temperature dependence of the thermal conductivity. This work provides fundamental insight into the physical interactions that govern phonon transport within heteroepitaxially grown β-phase Ga 2 O 3 and (Al x Ga 1–x ) 2 O 3 thin films and lays the groundwork for the thermal modeling and design of β-Ga 2 O 3 electronic and optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thin-film catalyst with enhanced catalyst-support interactions

An efficient, stable catalyst material having a thin film catalyst supported on a support of metal carbide, nitride, oxide, carbonitride, oxycarbonitride core. The thin film catalyst comprises a catalytic metal selected from the group consisting of platinum-group metals, platinum-group metal oxides, transition metals, transition metal oxides, and combinations thereof. The thin film catalyst is covalently bonded to the support.

Shirvanian, Alizera Pezhman↗
DOE OSTI2023

Jahn–Teller-driven phase segregation in Mn x Co 3–x O 4 spinel thin films

Transition metal spinel oxides comprised of earth-abundant Mn and Co have long been explored for their use in catalytic reactions and energy storage. However, understanding functional properties can be challenging due to differences in sample preparation and the ultimate structural properties of the materials. Epitaxial thin film synthesis provides a novel means of producing precisely controlled materials to explore the variations reported in the literature. In this work, Mn x Co 3–x O 4 samples from x = 0 to x = 1.28 were synthesized through molecular beam epitaxy and characterized to develop a material properties map as a function of stoichiometry. Here, films were characterized via in situ x-ray photoelectron spectroscopy, x-ray diffraction, scanning transmission electron microscopy, and polarized K-edge x-ray absorption spectroscopy. Mn cations within this range were found to be octahedrally coordinated, in line with an inverse spinel structure. Samples largely show mixed Mn 3+ and Mn 4+ character with evidence of phase segregation tendencies with the increasing Mn content and increasing Mn 3+ formal charge. Phase segregation may occur due to structural incompatibility between cubic and tetragonal crystal structures associated with Mn 4+ and Jahn–Teller active Mn 3+ octahedra, respectively. Our results help in explaining the reported differences across samples in these promising materials for renewable energy technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗