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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

In-situ TEM EELS analysis of memristive thin films for neuromorphic computing

Neuromorphic computing stands as a promising frontier for advancing AI algorithms and applications like ChatGBT, offering significant energy efficiency gains. This paper delves into the hardware design intricacies of memristive thin films and their elementary switching mechanisms, including anion migration, electron migration, and phase transitions. Through comprehensive analysis of electron energy loss spectroscopy (EELS) data via in-situ transmission electron microscopy (TEM), we will deduce the primary memristive switching mechanisms vital for optimizing thin film fabrication parameters and achieving desired film thickness, conductivity, and memory retention. A single crystal ptype Si substrate was used with TiN as the bottom metal electrode, TiO x as the insulating dielectric layer, and Pt as the top metal electrode. In-situ TEM was able to tell us the thin film didn’t behave like a filamentary or phase transition material. EELS data deduced that electron trapping/detrapping was one of the primary switching mechanisms. By shedding light on these elementary mechanisms, our study aims to catalyze the development of more 2 efficient and effective neuromorphic computing systems to be deployed into mainstream technologies.

97 MATHEMATICS AND COMPUTING↗
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

Influence of oxygen on the optical and electrical properties of magnetron-sputtered indium tin oxide thin films at ambient temperature

Indium Tin Oxide (ITO) thin films are commonly used as transparent conductive layers in the production of solar cells. ITO films are typically heat-treated at temperatures exceeding 200 °C after magnetron sputtering to optimize the physical, optical, and electrical characteristics for photovoltaic devices. Here, this high temperature heating procedure greatly limits the use of potential substrates, particularly those comprised of low-temperature-rated polymers. Herein, we examine the physical, optical, and electrical transport effects of oxygen:argon plasmas during radio frequency magnetron sputtering of ITO on glass and flexible polymer surfaces without subsequent heat treatment. ITO thin films were characterized via sheet resistance testing, UV-Vis spectroscopy, X-ray diffraction, and scanning electron microscopy imaging. Sheet resistance measurements revealed an increase in surface resistance with increasing oxygen concentration during sputtering. UV-Vis optical transmittance measurements demonstrated an improvement in optical transmittance with an increase in oxygen concentration reaching a maximum transmittance at an oxygen concentration of 1-2 %. Most importantly, it was discovered that producing bilayers of ITO with pure argon sputtered plasmas followed by oxygen:argon plasmas produced ITO thin films with suitable resistance and transmittance without the need for high temperature post annealing. These results highlight a methodology for the deposition of ITO thin films on temperature sensitive substrates for flexible photovoltaics and low-cost module production.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Current fluctuations and domain depinning in quasi-two-dimensional charge-density-wave 1 T -TaS 2 thin films

We investigated the temperature dependence of the current fluctuations in thin films of the quasi-two-dimensional 1T-TaS 2 van der Waals material. The current fluctuations, determined from the derivative current–voltage characteristics of two-terminal 1T-TaS 2 devices, appear prominently at the electric fields that correspond to the transitions between various charge-density-wave macroscopic quantum condensate phases and at the onset of the depinning of the charge density wave domains. The depinning threshold field, ED, monotonically increases with decreasing temperature within the nearly commensurate charge-density-wave phase. The ED value increases with the decreasing 1T-TaS 2 film thickness, revealing the surface pinning of the charge density waves. Our analysis suggests that the domain depinning is pronounced in the nearly commensurate phase. It is induced by the electric field but facilitated by local heating. Furthermore, the measured trends for ED of the domain depinning are important for understanding the physics of charge density waves in quasi-two-dimensional crystals and for developing electronic devices based on this type of quantum materials.

2D materials↗
DOE OSTI2024

Hydrogen activation by rhodium under the cover of a copper oxide thin film

Here, the activation of reactants by catalytically active metal sites at metal-oxide interfaces is important for understanding the effect of metal-support interactions on nanoparticle catalysts and for tuning activity and selectivity. Using a combined experimental and theoretical approach, we studied the activation of H 2 and the effect of CO poisoning on isolated Rh atoms completely or partially covered by a copper oxide (Cu 2 O) thin film. Temperature-programmed desorption (TPD) experiments conducted in ultra-high vacuum (UHV) show that neither a partially nor a fully oxidized Cu 2 O layer grown on a Rh/Cu(111) single-atom alloy can activate hydrogen in UHV. However, in situ ambient pressure X-ray photoelectron spectroscopy (AP-XPS) experiments performed at elevated H 2 pressures reveal that Rh significantly accelerates the reduction of these Cu 2 O thin films by hydrogen. Remarkably, the fastest reduction rate is observed for the fully oxidized sample with all Rh sites covered by Cu 2 O. Both TPD and AP-XPS data demonstrate that these covered Rh sites are inaccessible to CO, indicating that Rh under Cu 2 O is active for H 2 dissociation but cannot be poisoned by CO. In contrast, an incomplete oxide film leaves some of the Rh sites exposed and accessible to CO, and hence prone to CO poisoning. Density functional theory calculations demonstrate that unlike many reactions in which hydrogen activation is rate limiting, the rate-determining step in the dissociation of H 2 on thin-film Cu 2 O with Rh underneath is the adsorption of H 2 on the buried Rh site, and once adsorbed, the dissociation of H 2 is barrierless. These calculations also explain why H 2 can only be activated at higher pressures. Together, these results highlight how different the reactivity of atomically dispersed Rh in Cu can be depending on its accessibility through the oxide layer, providing a way to engineer Rh sites that are active for hydrogen activation but resilient to CO poisoning.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructure and heteroatom dictate the doping mechanism and thermoelectric properties of poly(alkyl-chalcogenophenes)

Heteroatom substitution can favorably alter electronic transport in conductive polymers to improve their thermoelectric performance. Here we report the spectroscopic, structural, and thermoelectric properties of poly(3–(3',7'-dimethyloctyl) chalcogenophenes) or P3RX doped with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), where the heteroatom [X = thiophene (T), selenophene (Se), tellurophene (Te)], the doping methodology, and extent of doping are systematically varied. Spectroscopic measurements reveal that while all P3RX polymers are appreciably doped, the doping mechanism is inherently different. Poly(3-hexylthiophene) (P3HT, used as a control) and poly(3–(3',7'-dimethyloctyl)tellurophene) (P3RTe) are doped primarily via integer charge transfer (ICT), whereas poly(3–(3',7'-dimethyloctyl)selenophene) (P3RSe) and poly(3–(3',7'-dimethyloctyl)thiophene) (P3RT) are doped via charge transfer complex (CTC) mechanisms. Despite these differences, all polymers saturate with roughly the same number of F4TCNQ counterions (1 dopant per 4 to 6 heterocycles), reinforcing the idea that the extent of charge transfer varies with the doping mechanism. Grazing incidence wide-angle x-ray scattering measurements provide insight into the structural driving forces behind different doping mechanisms—P3RT and P3RSe have similar microstructures in which F4TCNQ intercalates between the π-stacked backbones resulting in CTC doping (localized carriers), while P3HT and P3RTe have microstructures in which F4TCNQ intercalates in the alkyl side chain region, giving rise to ICT doping (delocalized carriers). These structural and spectroscopic observations shed light on why P3HT and P3RTe obtain electrical conductivities ca. 3 S/cm, while P3RT and P3RSe have conductivities <10–3 S/cm under the same thin film processing conditions. Ultimately, this work quantifies the effects of heteroatom, microstructural ordering, extent of doping, and doping mechanism, thereby providing rational guidance for designing future thermoelectric polymer-dopant systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhanced Planar Antenna Efficiency Through Magnetic Thin-Films

This work proposes to use magnetic material as the substrate of planar antennas to overcome the platform effect caused by the conducting ground plane. The upper bound of the radiation efficiency of an electric-current-driven low-profile antenna is theoretically derived, which is inversely proportional to the Gilbert damping factor of the magnetic material. Meanwhile, the improvement of radiation due to the use of magnetic material is demonstrated by a three-dimensional (3D) multiphysics and multiscale time-domain model. The simulation results match the theoretical derivation, showing 25% radiation efficiency from a planar antenna backed by a FeGaB thin film with 2.56 m thickness. Furthermore, for conductive ferromagnetic materials, it is shown that the eddy current loss can be well suppressed by laminating the thin film into multiple layers. Here, the radiation efficiency of the modeled antenna with a conductive ferromagnetic substrate is improved from 2.2% to 11.8% by dividing the substrate into 10 layers, with a ferromagnetic material fill factor of 93%.

42 ENGINEERING↗
DOE OSTI2021

Epitaxial Ferroelectric Hf 0.5 Zr 0.5 O 2 with Metallic Pyrochlore Oxide Electrodes

The synthesis of fully epitaxial ferroelectric Hf 0.5 Zr 0.5 O 2 (HZO) thin films through the use of a conducting pyrochlore oxide electrode that acts as a structural and chemical template is reported. Such pyrochlores, exemplified by Pb 2 Ir 2 O 7 (PIO) and Bi 2 Ru 2 O 7 (BRO), exhibit metallic conductivity with room-temperature resistivity of <1 mΩ cm and are closely lattice matched to yttria-stabilized zirconia substrates as well as the HZO layers grown on top of them. Evidence for epitaxy and domain formation is established with X-ray diffraction and scanning transmission electron microscopy, which show that the c-axis of the HZO film is normal to the substrate surface. The emergence of the non-polar-monoclinic phase from the polar-orthorhombic phase is observed when the HZO film thickness is ≥≈30 nm. Furthermore, thermodynamic analyses reveal the role of epitaxial strain and surface energy in stabilizing the polar phase as well as its coexistence with the non-polar-monoclinic phase as a function of film thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2021

RF surface resistance tuning of superconducting niobium via thermal diffusion of native oxide

Recently, Nb superconducting radio frequency cavities vacuum heat treated between 300 and 400°C for a few hours have exhibited very high quality factors (~5 × 10 10 at 2.0 K). Secondary ion mass spectrometry measurements of O, N, and C show that this enhancement in RF surface conductivity is primarily associated with interstitial O alloying via dissolution and diffusion of the native oxide. We use a theory of oxide decomposition and O diffusion to quantify previously unknown parameters crucial in modeling this process. RF measurements of a vacuum heat-treated Nb superconducting radio frequency cavity confirm the minimized surface resistance (higher Q 0 ) previously expected only from 800 °C diffusive alloying with N.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thin Film Hydrogen Sensor Development, Testing and Integration Into Low Cost Wireless Sensing Systems (SBIR Phase 1 Final Report)

Element One, Inc. is reporting on the results of its DOE SBIR Phase I project for the development and testing of low-cost thin film hydrogen sensors and their subsequent integration into wireless sensing systems and networks. This work is based on Element One’s chemo-chromic sensing technology which indicates hydrogen presence (leaks) colorimetrically and electronically with no power required. The lack of required power makes them particularly suitable for passive Radio Frequency Identification Device (RFID) technology which can be deployed affordably and abundantly to detect leaks in hazardous environments. Element One built upon its experience with chemochromic materials that change color in the presence of hydrogen. Both thin films and pigments have been used, but thin films have the ability to change conductivity by more than three orders of magnitude making them ideal for resistive sensors. Prototype sensors were fabricated, tested and characterized. For the wireless component, Element One partnered with Esensor, Inc. to construct and test a wireless sensing network. The network was tested and validated at the National Renewable Energy Laboratory (NREL) in February and March. The tests involved exposing the wireless system to hydrogen gas concentrations of 1% and 5%. There were no significant problems encountered, and the system is ready for commercial development. The system demonstrated the viability of wireless hydrogen sensing networks for hydrogen leak detection and other applications.

08 HYDROGEN↗
DOE OSTI2025

Controlling Selective C–O and C–H Bond Scission of Methanol by Supporting Pt on TiN and Mo 2 N Model Surfaces and Powder Catalysts

Transition metal nitrides (TMNs) have been explored as effective supports for Pt due to their Pt-like electronic properties. However, there is a lack of fundamental understanding regarding the behavior of Pt on different TMNs (Pt/TMN). Herein two TMNs, Mo 2 N and TiN, were modified with Pt and compared using methanol decomposition as a probe reaction via both ultrahigh vacuum (UHV) studies on thin films and ambient-pressure batch reactor studies of powder catalysts. Temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements were conducted under UHV conditions with Mo 2 N and TiN thin films. Mo 2 N was shown to favor C–H bond scission to form CO with a 56.2% selectivity, while TiN favored C–O bond scission to form CH 4 with a 74.5% selectivity. The addition of 0.9 monolayers (MLs) of Pt increased C–H bond scission selectivity to 89.7% and 49.2% for Mo 2 N and TiN respectively. Density functional theory (DFT) calculations on model surfaces revealed that the binding energy of O (BE *O ) was significantly reduced on Pt/TMNs, from −4.02 eV on Mo 2 N to −1.31 eV on Pt/Mo 2 N and −4.74 eV on TiN to −1.37 eV on Pt/TiN. As a result, C–O bond scission pathways were suppressed, leading to the preferential C–H bond scission that was observed experimentally. The C–O and C–H bond scission trends observed on thin films were then extended to powder catalysts, which demonstrated similar trends toward methanol decomposition. In conclusion, results from the current study establish that by combining UHV studies and DFT calculations over model surfaces, one can effectively predict the catalytic behavior of realistic TMN powder catalysts.

08 HYDROGEN↗
DOE OSTI2025

High-throughput multimodal exploration of a nanocrystalline Cu-Ag library

Sputter-deposited, nanocrystalline Cu-Ag thin films produced across a broad compositional and deposition-parameter space were evaluated to unravel the process-structure-property relationships important for creating hard, conductive electrical contacts and coatings. Combinatorial deposition involving pulsed direct current magnetron sputtering of elemental targets enabled swift examination of nearly the full range of alloy compositions and a relevant portion of deposition atomistics. Several high-throughput characterization modalities were employed to evaluate the chemistry, structure, and properties of the films. The resultant hardness, modulus, film density, crystal texture, and resistivity were analyzed in terms of key deposition characteristics (incident atom kinetic energy and incidence angle) predicted by binary-collision, kinematic Monte Carlo simulations. The study revealed improved hardness, parabolic resistivity dependence on composition, and compositional and process dependencies of film tarnishing. The results are discussed in the context of variations in microstructure and film density. Transmission electron microscopy and X-ray diffraction demonstrate several forms of compositional variation including solute segregation to grain boundaries as well as periodic, intragranular compositional modulations. Annealing of a Cu-rich alloy film exhibiting grain boundary segregation showed that this as-deposited, compositional variation is not stable above 100 °C. Finally, the Cu-Ag system is shown to have potential for hard, conductive, tarnish-resistant and room temperature-stable nanocrystalline thin films across the composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Adverse Effects of Trace Non-polar Binder on Ion Transport in Free-standing Sulfide Solid Electrolyte Separators

Sulfide solid-state electrolyte (SE) possesses high room-temperature ionic conductivity. However, fabrication of the free-standing, sheet-type thin sulfide SE film electrolyte to enable all-solid-state batteries to deliver high energy and power density remains challenging. Herein we show that argyrodite sulfide (Li 6 PS 5 Cl) SE can be slurry cast to form free-standing films with low (≤5 wt%) loadings of poly(isobutylene) (PIB) binder. Two factors contribute to a lower areal specific resistance (ASR) of the thin film SEs benchmarked to the pristine powder pellet SSE counterparts: i) 1–2 orders reduced thickness and ii) reasonably comparable ionic conductivity at room temperature after the isostatic pressing process. Nevertheless, an increasing polymer binder loading inevitably introduced voids in the thin film SEs, compromising anode/electrolyte interfacial ion transport. Our findings highlight that electrolyte/electrode interfacial stability, as well as the selection of slurry components, including sulfide SE, binder, and solvent, play essential roles in thin film sulfide electrolyte development.

25 ENERGY STORAGE↗
DOE OSTI2021

Ion‐Conducting, Electron‐Blocking Layer for High‐Performance Solid Electrolytes

Lithium metal batteries bring greater promise for energy density, often relying on solid‐state electrolytes to meet critical benchmarks. However, Li dendrite formation is a prevailing problem that limits the cycle life and Coulombic efficiency of solid‐state Li metal batteries. For the first time, a thin (<100 nm) layer of electronically insulating, ionically conducting lithium phosphorus oxynitride (LiPON) is applied using atomic layer deposition between a Li anode and garnet Li 7 La 3 Zr 2 O 12 (LLZO). The performance of a conformal LiPON layer as an electron barrier in symmetric Li‐LLZO cells is observed through potential step chronoamperometry, galvanostatic cycling, electron microscopy, and various spectroscopic techniques. The LiPON‐coated LLZO achieves 100 times lower electronic conductance than LLZO alone. Cycling carried out at 0.1 mA cm −2 for 100 cycles demonstrates that suppression of electron pathways into the bulk solid electrolyte improves the cycle life of a lithium metal cell. These findings suggest an electronic conductivity effect in solid‐state electrolytes. A strategy is demonstrated to design thin‐film (LiPON)‐modulated bulk solid‐state electrolytes (LLZO) capable of maintaining high ionic conductivity and electrochemical stability while reducing the effective electronic conductivity, which results in significantly decreased dendrite formation, improved cycle life, and greater interfacial integrity between the electrolyte and a Li anode.

Hitz, Emily M.↗
DOE OSTI2025

Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications

Redox-driven conductance changes are critical processes in molecular- and coordination-complex-based memristive thin films and devices that are envisioned for neuromorphic technologies, but fundamental mechanisms of conductance switching are not fully understood. Here, we explore charge disproportionation (CD) processes in [Ru II L 2 ](PF 6 ) 2 molecular systems that intrinsically involve interfragment charge transfer (IFCT). Using a combination of ab initio molecular dynamics simulation (AIMD), time-dependent density functional theory (TD-DFT), and density functional theory (DFT) calculations, we investigate the electron transfer mechanisms and the roles of temperature and cell volumetric expansion in facilitating the counterion movements and electronic transitions required for low-cost IFCT and charge redistribution. A detailed analysis of the density of states and TD-DFT calculations highlights that unpaired electrons play a crucial role in low-energy transitions, with the azo (N=N) groups of the ligand serving as the primary sites for electronic transport between molecular fragments, further stabilizing the asymmetric state. Localization of added electrons on azo ligands occurs with negligible change at the Ru centers, supported by atomic volume expansions up to +4.74 bohr 3 , and goes along with a progressive reduction of the HOMO−LUMO gap across redox states, suggesting enhanced conductivity. The TD-DFT analysis reveals a dominant IFCT excitation at 2082.76 nm in the doubly reduced (22) state, while a stabilization energy of 1.20 eV of the asymmetric (13) state relative to the symmetric (22) state is predicted by constrained DFT. Periodic DFT and AIMD simulations emulating a molecular film show that the stabilization of the asymmetric state, relative to a symmetric one, translates in net charge separation values (order of ∼0.33 e) that are strongly linked to increased counterion mobility (average counterion displacements exceeding 0.7 Å per atom during CD events) and the involvement of azo groups in electron redistribution. These findings, which align with previously reported experimental and computational data, provide key insights into the IFCT mechanisms and electronic transport facilitated by azo groups, with important implications for redox-driven memristive and neuromorphic technologies.

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

Enhanced Photostability of “Hollow” Mixed Halide Wide-Bandgap Perovskite Films

We investigated the role of hollow perovskite architectures in enhancing the photostability of mixed halide wide-bandgap perovskites. We focused on mitigating photoluminescence (PL) peak shifts caused by phase segregation when exposed to light. By analyzing the optical and structural properties of mixed bromide/iodide hollow perovskite thin films, we observed that the incorporation of hollow structures reduced the ionic conductivity in the films, leading to improved photostability compared to non-hollow perovskite samples. The mixed halide hollow perovskite thin films exhibited increased the bandgap. High-power laser irradiation was used to induce phase segregation, and changes in the PL emission spectra were measured as a function of irradiation time. The mixed halide hollow perovskite thin films exhibited reduced PL peak shifts compared to the control samples. The inclusion of enI 2 (en = ethylenediamine) resulted in a reduction in the overall ionic conductivity of the films and a lower trap density. Hollow perovskite films incorporated in solar cells indicated that while the initial efficiency of the solar cells decreased with increasing enI 2 concentration, the open-circuit voltage value increased, potentially due to the slight enhancement of the band gap. Furthermore, the findings highlight the potential of hollow perovskite architectures in enhancing the photostability of mixed halide perovskites

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗