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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Investigation of Chemical Species in the Corrosion Barrier Layer on Thermal CO 2 Treated AZ91D Magnesium Alloy with Lithium Nitrate

A unique corrosion barrier layer, formed by thermal CO 2 treatment with LiNO 3 on AZ91D, was characterized to reveal the chemical species and their spatial distribution using the combination of scanning transmission electron microscopy (STEM), energy dispersive spectroscopy (EDS), and electron energy loss spectroscopy (EELS) techniques. Two distinct and spatially segregated phases were identified as Li compound(s) with MgCO 3 and MgO in the surface barrier layer. Finally, based on the characterization results, it is presumed that the reaction of Mg oxide/hydroxide with LiNO 3 and CO 2 occurred preferentially in some local areas where Li compound(s) with MgCO 3 were present, but the unreacted areas contained MgO in the surface barrier layer.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Wafer-scale high-k SrTiO 3 dielectrics with rational barrier-layer design for low leakage and high charge density

High-k oxides such as SrTiO 3 promise large capacitance, but their dielectric response is often limited by leakage currents due to reduced bandgaps. We show that introducing a thin barrier layer beneath SrTiO 3 is a simple and effective way to suppress leakage and increase charge density. Using hybrid molecular beam epitaxy, we grew uniform SrTiO 3 films on Nb:SrTiO 3 , CaSnO 3 /Nb:SrTiO 3 , and 2-in. SiO 2 /p-Si stacks to directly compare how different barrier layers influence device behavior. Both CaSnO 3 and SiO 2 reduce leakage, but the ultra-wide-bandgap SiO 2 layer enables much higher operating voltages, yielding charge densities exceeding 5 × 10 13 cm −2 at room temperature—more than a fivefold enhancement compared to devices without a barrier layer. This improvement comes with a predictable trade-off: the lower dielectric constant of SiO 2 reduces overall capacitance, making its thickness an important design parameter. Together, these results demonstrate that rational barrier-layer engineering—including wafer-scale integration on Si—provides a clear pathway to achieving higher charge densities in SrTiO 3 -based dielectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Grazing Incidence Wide-Angle X-ray Scattering of Water Adsorption in Polyamide Barrier Layers of Reverse Osmosis Membranes

To understand the relationship between the intermolecular structure of aromatic polyamide (PA) scaffold and the water molecules in the barrier layers of reverse osmosis (RO) membranes, a grazing incidence wide-angle X-ray scattering (GIWAXS) study was carried out on freestanding PA thin films at varying relative humidity (RH) conditions. The scattering results were analyzed by an interference scattering model, containing a phase factor between a PA chain and an adsorbed water molecule. This model yielded good fits to the GIWAXS profiles where the water adsorption was found to vary linearly with RH. Atomistic molecular dynamics (MD) simulations were also performed to complement the experimental study. Furthermore, the simulations revealed that a rapid condensation layer initially formed on the PA film surface, followed by the slow water molecule diffusion inside the PA membrane. Sparse adsorbed water, isolated in subnanopores of the PA film adjacent to the polar atoms, even in very low quantities, modifies the X-ray scattering. Atomistic simulations at the microscopic scale provide partial support for several X-ray scattering findings.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetics and Thermodynamics of Sr Permeation in CeO 2 -Based Barrier Layers for Solid-Oxide Electrolyzer Cells

Solid-oxide electrolyzer cells (SOECs) convert steam to hydrogen efficiently at high temperatures. However, during operation, the diffusion of cations or impurities through the cells due to electrode degradation can cause unwanted secondary phases to form, which may degrade device performance. Here, in this study, we use atomistic and mesoscale simulations coupled with experimental analysis to study the diffusion of Sr through the Gd-doped CeO 2 (GDC) barrier layer used to protect the yttria-stabilized zirconia (YSZ) electrolyte in SOECs. From our atomistic calculations, we find Sr diffusion to be negligibly slow in bulk GDC; however, surface diffusion is much more favorable. Subsequent mesoscale simulations show that Sr diffusion is activated when the porosity of GDC exceeds ∼10% and significantly exceeds diffusion in bulk and grain boundary regions. We also find that SrO-based species can accumulate at GDC surfaces; however, SrO aggregation and coarsening will be limited by the large lattice mismatch between GDC and SrO. Energy-dispersive X-ray spectroscopy (EDS) and electron diffraction confirm that Sr can accumulate within GDC pores and form disperse Sr-containing secondary phases. Altogether, Sr diffusion in dense GDC is unlikely to give rise to thick SrO layers, which would severely limit device performance. The formation of Sr-containing secondary phases can largely be avoided by restricting the porosity of the GDC layer as much as possible.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selective Isolation of Surface Grain Boundaries by Oxide Dielectrics Improves Cd(Se,Te) Device Performance

Cd(Se,Te) photovoltaics (PV) are the most widely deployed thin-film solar technology globally, yet continued efficiency improvements are stymied by challenges at the device hole contacts. The inclusion of solution-processed oxide layers such as AlGaO x in the contact stack has yielded improved device open-circuit voltages (V OC ) and fill factors (FF). However, contradictory mechanisms by which these layers improve the device properties have been proposed by the research community. We demonstrate in this work that an underappreciated property of such spin-coated layers is the preferential deposition at grain boundaries, a process that isolates the grain boundaries during contact metallization. The effects of grain-boundary isolation are probed by varying the coverage of solution-processed AlGaO x “barrier” layers on the Cd(Se,Te) surface, quantified by scanning Auger microscopy. Examining coverage-dependent V OC and FF, it was observed that isolating the grain boundaries during metallization is sufficient to prevent damage to the absorber that occurs in devices lacking a barrier layer, while additional coverage contributes to the increased series resistance. Such an effect is agnostic to the material used as a barrier layer, as long as the material does not itself damage the absorber. Spin-coated SiO x was used in place of AlGaO x for an equally beneficial effect. This grain-boundary isolation phenomenon is also observed during Mo deposition and in absorbers that have been contacted with a nitrogen-doped ZnTe layer. The mechanisms by which metallization may degrade the absorber are discussed, as are contact design strategies leveraging barrier layers, which may lead to improved device efficiencies.

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

Development of Stable Solid Oxide Electrolysis Cells for Low-Cost Hydrogen Production

The project objective was to demonstrate a solid oxide cell-based steam electrolysis stack that exhibits robustness, reliability, endurance, hydrogen purity, and produces hydrogen at elevated pressure of 2 to 3 bar. Innovative materials and processing methods were evaluated to improve degradation characteristics. Performance improvement focused on nearly all layers involved in the cell and stack assembly. Primary attention was paid to zirconia-ceria interface resistance control via sintering optimization and decrease in degradation from the oxygen electrode by evaluating low strontium (Sr) or Sr-free composition for both the oxygen electrode and current collection layer. Stack robustness was addressed by validating redox tolerance of fuel electrode, confirming capability of cells to survive repeated thermal cycles, studying the effect of pressure on performance and degradation, evaluating the effect of contamination on fuel and oxygen electrode performance and degradation, and identifying mitigation strategies to improve performance. The characterization included evaluation of electrochemical performance and stability followed by microstructural analysis. At the cell level, performance and stability improvements were achieved by incorporating a Sr-free oxygen electrode and a denser oxygen electrode barrier layer. At the stack level, pressurized operation reduces demand on first stage compression, the redox tolerant fuel electrode mitigates risk from service interruptions, and improvements to interconnect coating alleviate chromium (Cr) contamination effects. The denser barrier layer was achieved by adding a sintering aid to the samaria-doped ceria (SDC) composition that reduced sintering temperature by 150 °C. The resulting density was on par with the baseline SDC barrier layer density and the lower sintering temperature resulted in less resistive phase formation during sintering. Button cell tests did not demonstrate a change in performance when exposed to silicon (Si) or manganese (Mn) impurities to the fuel electrode and Cr impurity to the oxygen electrode. More detailed study however is warranted. The project addressed SOEC performance and stability at the cell and stack levels through a systematic approach to known sources of degradation that were combined and tested in three stack tests using an electrolyte supported cell design to allow for evaluation of a variety of fuel and oxygen electrode compositions. STK-82 and STK-83 had identical compositions. STK-100 incorporated the best materials and processing variables developed under this and concurrent projects, and was tested at elevated pressure in steam electrolysis. • STK-82 recovered performance after redox and thermal cycling, demonstrating the robustness of the stack and seals. It exhibited stable performance in testing for 500 hours in SOEC mode, followed by 300 hours of cycling between SOEC and SOFC tests. Degradation during SOEC operation was 1.8 %/ 1,000 hours. • STK-83 generated hydrogen at >80% steam conversion, and oxygen above 98.5 % purity during pressurized operation. Both hydrogen and oxygen were generated at 3 barg pressure without the use of a pressure vessel. In addition to balanced pressure, electrolysis operation at 1 bar differential pressure across anode and cathode was also demonstrated to substantial the robustness of the cell and seal. • STK-100 measured at initial ambient pressure conditions showed an area specific resistance of 1.1 ohm-cm 2 , and STK-83 had 1.3 ohm-cm 2 .

08 HYDROGEN↗
DOE OSTI2024

Diamine chelates for increased stability in mixed Sn–Pb and all-perovskite tandem solar cells

Perovskite tandem solar cells show promising performance but non-radiative recombination and its progressive worsening with time, especially in the mixed Sn–Pb low-bandgap layer, limit performance and stability. Here, in this study, we find that mixed Sn–Pb perovskite thin films exhibit a compositional gradient, with an excess of Sn on the surface – and we show this gradient exacerbates oxidation and increases the recombination rate. We find that diamines preferentially chelate Sn atoms, removing them from the film surface and achieving a more balanced Sn:Pb stoichiometry, making the surface of the film resistive to the oxidation of Sn. The process forms an electrically resistive low-dimensional barrier layer, passivating defects and reducing interface recombination. Further improving the homogeneity of the barrier layer using 1,2-diaminopropane results in more uniform distribution and passivation. Tandems achieve a power conversion efficiency of 28.8%. As a result, encapsulated tandems retain 90% of initial efficiency following 1000 hours of operating at the maximum power point under simulated one-sun illumination in air without cooling.

14 SOLAR ENERGY↗
DOE OSTI2024

Correlating aluminum layer deposition rates, Josephson junction microstructure, and superconducting qubits’ performance

An ultra-thin aluminum oxide layer is a key component for Josephson junctions (JJ) in superconducting quantum bits (qubits). This layer serves as a barrier layer for Cooper pairs tunneling between the superconducting electrodes and significantly influences the overall performance of the junction. In this study, we investigate the impact of aluminum deposition rates on the microstructure and chemical variation of the aluminum oxide layer, as well as the device's yields and qubits’ lifetimes. Surprisingly, although the oxide layer roughness and thickness variation improve noticeably with an increasing Al deposition rate from 0.5 Å/s to 5 Å/s, the qubit's coherence time is almost unchanged. We attribute this to the fact that Cooper pairs tunnel only through the thinnest region of the barrier. Additionally, we revealed a stress-induced grain boundary sliding short-circuit failure mechanism in the JJ. Our discovery provides a vital understanding of oxide microstructure and JJ functionality, which are critical for improving the coherence time of superconducting qubits.

Coherence time↗
DOE OSTI2024

Scanning probe spectroscopy of sulfur vacancies and MoS 2 monolayers in side-contacted van der Waals heterostructures

We investigate the interplay between vertical tunneling and lateral transport phenomena in electrically contacted van der Waals heterostructures made from monolayer MoS 2 , hBN, and graphene. We compare data taken by low-temperature scanning tunneling spectroscopy to results from room-temperature conductive atomic force spectroscopy on monolayer MoS 2 with sulfur vacancies and with varying hBN layers. We show that for thick hBN barrier layers, where tunneling currents into the conductive substrate are suppressed, a side-contact still enables addressing the defect states in the scanning tunneling microscopy via the lateral current flow. Few-layer hBN realizes an intermediate regime in which the competition between vertical tunneling and lateral transport needs to be considered. The latter is relevant for device structures with both a thin tunneling barrier and a side-contact to the semiconducting layers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling Interdiffusion Phenomena and the Role of Nanoscale Diffusion Barriers in the Copper–Gold System

Diffusion is one of the most fundamental concepts in materials science, playing a pivotal role in materials synthesis, forming, and degradation. Of particular importance is solid state interdiffusion of metals which defines the usable parameter space for material combinations in the form of alloys. This parameter space can be explored on the macroscopic scale by using diffusion couples. However, this method reaches its limit when going to low temperatures, small scales, and when testing ultrathin diffusion barriers. Therefore, this work transfers the principle of the diffusion couples to small scales by using core–shell nanowires and in situ heating. This allows us to delve into the interdiffusion dynamics of copper and gold, revealing the interplay between diffusion and the disorder–order phase transition. Our in situ TEM experiments in combination with chemical mapping reveal the interdiffusion coefficients of Cu and Au at low temperatures and highlight the impact of ordering processes on the diffusion behavior. The formation of ordered domains within the solid-solution is examined using high-resolution imaging and nanodiffraction including strain mapping. In addition, we examine the effectiveness of ultrathin Al 2 O 3 barrier layers to control interdiffusion of the diffusion couple. Our findings indicate that a 5 nm thick layer serves as an efficient diffusion barrier. Furthermore, this research provides valuable insights into the interdiffusion behavior of Cu and Au on the nanoscale, offering potential applications in the development of miniaturized integrated circuits and nanodevices.

alloys↗
DOE OSTI2025

Nonmagnetic fractional conductance in high mobility InAs quantum point contacts

In this paper, we report the magnetoelectronic properties of high mobility InAs quantum point contacts grown on InP substrates. The InAs quantum well is embedded between In 0.72 ⁢Ga 0.28 ⁢As cladding layers and In 0.81 ⁢Al 0.19 ⁢As barrier layers, and is populated via self-accumulation. The one-dimensional (1D) conductance reaches a maximum value of 17 plateaus, quantized in units of 2⁢𝑒 2 /ℎ, where 𝑒 is the fundamental unit of charge and ℎ is Planck's constant. The in-plane effective 𝑔 factor was estimated to be −10.9 ± 1.5 for subband 𝑁 = 1 and −10.8 ± 1.6 for subband 𝑁 = 2. Furthermore, a study of the nonmagnetic fractional conductance states at 0.2 (𝑒 2 /ℎ) and 0.1 (𝑒 2 /ℎ) is provided. While their origin remains under discussion, evidence suggests that they arise from strong electron-electron interactions and momentum-conserving backscattering between electrons in two distinct channels within the 1D region. This phenomenon may also be interpreted as an entanglement between the two channel directions facilitated by momentum-conserving backscattering.

Ballistic transport↗
DOE OSTI2024

Additive‐Free Oxidized Spiro‐MeOTAD Hole Transport Layer Significantly Improves Thermal Solar Cell Stability

Perovskite solar cells are among the most promising new solar technologies, already surpassing polycrystalline silicon solar cell efficiencies. The stability of the highest efficiency devices at elevated temperature is, however, poor. These cells typically use Spiro-MeOTAD as the hole transporting layer. It is generally believed that additives, required for enhancing electrical conductivity and optimizing energy level alignment, are responsible for the reduced stability—inferring that Spiro-MeOTAD based hole transporting layers are intrinsically unstable. Here, a reliable noble metal free synthesis of Spiro-MeOTAD (bis(trifluoromethane)sulfonimide) 4 is presented which is used as the oxidizing agent. No additives are added to the partially oxidized Spiro-MeOTAD hole-transporting layer. Device efficiencies up to 24.2% are achieved. Electrical conductivity is largely developed by the first 1% oxidation. Further oxidation shifts the energy levels away from the vacuum level, which allows tuning of the energy level alignment without the use of additives—contradicting the current understanding of this system. Without additives, devices demonstrate significant improvement in stability at elevated temperatures up to 85 °C under one sun over 1400 h continuous illumination. The remaining degradation is pinpointed to ion migration and reactions in the perovskite layer which may be further suppressed with compositional engineering and adequate ion barrier layers.

14 SOLAR ENERGY↗
DOE OSTI2024

Self-Healing Films for Vacuum Insulation Panels (Final Report)

Vacuum insulation panels (VIPs) have an extremely high thermal resistance of around R35/inch, which makes them ideal for building envelope retrofits and prefabricated construction with space constraints. However, the barrier film that maintains the vacuum and thermal performance of the panel can be easily damaged during transportation, installation, and service life. Oak Ridge National Laboratory (ORNL) has developed a self-healable barrier film for VIPs that instantly self-heals damages caused by punctures. The multi-layer barrier film is manufactured using roll-to-roll (R2R) methods. The self-healing barrier film prevents loss of vacuum in VIPs and maintains the exceptional thermal insulation performance. Enhanced durability of VIP by self-healable barrier film and establishing the commercialization path will increase the use of VIPs, thus reducing overall energy usage of buildings. This project has fine-tuned the slurry chemistry of the self-healing components and transitioned the R2R manufacturing trials from mid-scale lab equipment to large-scale industrial equipment for de-risking the technology for commercialization with our TCF CRADA partner, FLEXcon.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Enabling Long Term, Shelf‐Stable Perovskite Solar Cells: Alumina Barriers to Protect Perovskite Devices from Moisture and Oxygen

Current encapsulation architectures for thin-film metal halide perovskite do not adequately eliminate all ambient stressors. Here, we develop low transmission rate barrier layers using atomic layer deposited (ALD) aluminum oxide grown directly on the completed photovoltaic (PV) device stack to provide an additional seal, prior to full packaging. We investigate the effect of deposition temperature and oxidant chemistries on the barrier growth for protection of perovskite photovoltaic devices. We characterize the layers individually, then integrate into devices to detail the tradeoff between protection and deposition compatibility. To enhance compatibility and impermeability, we present an approach using water as the aluminum oxidant during nucleation and switching from water to ozone for the remainder of the growth. At 50 nm, the barrier results in a water vapor transmission rate (WVTR) of 4.5·10 −4 g/m 2 /day, and 1,000-hour device stability under 45°C with 85% relative humidity without further packaging. This barrier provides sufficient protection to enable minimal degradation of the perovskite solar cells while completely submerged in water for 140 minutes. Additionally, we characterize the oxygen transmission rate (OTR) to be 0.49 cm 3 /m 2 /day at 23°C and 0% relative humidity, which is 1.5 orders of magnitude improvement over the OTR of the current encapsulation.

14 SOLAR ENERGY↗
DOE OSTI2024

Modeling and Analysis of Polarization Losses in Solid Oxide Fuel Cells with Siloxane Contamination

In this study, the degradation of the solid-oxide fuel cell (SOFC) nickel-yttria stabilized zirconia anode under decamethyltetrasiloxane (L4) contamination is examined with experiments and modeling. A model is developed for the polarization losses based on the charge transfer coefficient,α, and diffusion layer thickness,δ, and fitted to the experimental data to understand how the siloxane degrades the SOFC performance with time. The results of the model indicate that the total polarization losses increase approximately 44% over the course of the 180 min experiment at 350 mA cm −2 . Activation losses dominate the polarization losses initially but decrease in their total contribution while concentration losses increase. Scanning electron microscopy (SEM) with wavelength dispersive X-ray spectroscopy (WDS) elemental mapping indicates that silicon deposition is highest at the outer edge of the anode and forms a barrier layer to fuel diffusion, increasing concentration losses. When the model is applied to other previous D4 and L4 siloxane experiments conducted over a period of 40 h, similar trends in polarization losses are observed. Polarization losses increase more rapidly with D4 compared to L4 siloxane contamination, with concentration losses increasing the fastest with both types of siloxane.

Electrochemistry↗
DOE OSTI2026

Multiscale Cryo Electron Microscopy Reveals Interfacial Degradation and Stabilization in Battery Electrodes

Electrochemical interfaces are dynamic systems, evolving based on their local environment and reactant surface structures. The electrode-electrolyte interface in Li-ion batteries can be protective, limiting parasitic reactions with the electrolyte to passivate the surface [1]. Additionally, this interphase has an impact on the Li-ion transport through that layer based on its composition, bonding environment, and thickness. These parameters are challenging to collect and may vary depending on the electrode surface site investigated relative to its spatial position in a coin cell. This study will detail a multiscale cryogenic electron microscopy approach where millimeter-scale cross-sections through the coin cell batteries were made using a cryogenic stage within a fs-laser plasma focused ion beam (laser PFIB) with complementary energy dispersive X-ray spectroscopy able to detect variations in the composition at electrode interfaces [2]. Microscale cross-sectioning and lamella sample preparation of battery electrodes was conducted at the Center for Integrated Nanotechnologies using a Ga-ion focused ion beam (FIB) with air-free and cryo-transfer [3], followed by nanoscale mapping of composition and bonding within the CEI through cryo-scanning transmission electron microscopy (cryo-STEM) electron energy loss spectroscopy [4]. This multiscale approach enabled identification of millimeter-scale features of a battery stack with visualization of degradation in electrodes such as cracks in cathode particles, gas evolution, and SEI evolution; microscale interfacial characteristics, such as heterogeneity in the SEI or barrier layer and identification of electrolyte networks to the electrode surfaces; and nanoscale measurement of the CEI thickness, mapping of transition metal bonding within the cathode particles to identify loss of active materials, and identification of beneficial electrolyte additives incorporated into the CEI structure. This multiscale approach allows for a statistical understanding of the primary mechanisms and parasitic degradation pathways that impact performance by limiting the ion transport pathways within Li+ batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding (La,Sr)(Co,Fe)O$_{3-δ}$ Phase Instability within SOECs Using a Combined Experimental and Atomistic Modeling Approach

Understanding the onset of degradation in the air electrode within solid oxide electrolysis cells (SOECs), and the subsequent impact on cell performance, is a critical step in mitigating the performance losses and stability issues of SOECs. In an effort to identify early onset degradation phenomena, SOECs were characterized as fabricated and after testing potentiostatically at 1.3 V for 1000 h at 750 °C. SOEC air electrodes composed of a 1:1 composite of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3–δ (6428-LSCF) and Gd 0.1 Ce 0.9 O 1.95 (GDC) were studied using synchrotron X-ray diffraction (XRD), scanning transmission electron microscopy coupled with energy dispersive X-ray spectroscopy (STEM-EDS), and X-ray absorption near-edge spectroscopy (XANES) to evaluate the changes in the air electrode structurally and chemically. These techniques show the migration of Sr species from the air electrode through pores in the GDC barrier layer, progressing to the electrolyte boundary, where it accumulates and reacts with (Zr 0.84 Y 0.16 )O 2–δ (YSZ) to form SrZrO 3 . Microscopy results are paired with atomistic simulations to better understand the relationship between the thermodynamic instability of 6428-LSCF and cell fabrication/testing conditions. First-principles calculations reveal that LSCF-6428 is not stable during cell manufacturing and testing conditions, which supports the experimental identification of secondary phases in both as-fabricated and tested cells. Together, these results demonstrate that the challenging environments encountered by SOECs during cell manufacturing and operation lead to instabilities of the target 6428-LSCF anode material and underscore the need for more durable, high-performing SOEC components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗