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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electrolyte-Induced Restructuring of Acid-Stable Oxygen Evolution Catalysts

Crystalline metal oxide catalysts operating under oxygen evolution reaction (OER) conditions invariably restructure, resulting in active sites with hydroxo/oxo species in an amorphous environment. An increase in the population of terminal hydroxo/oxo species (i.e., edge sites) facilitates proton-coupled electron-transfer (PCET) kinetics for oxygen generation and thus improves catalyst competency. While amorphous films benefit from a greater density of active sites, they suffer from diminished charge transport as compared to that of extended crystalline lattices. Managing this amorphous–crystalline dichotomy is essential when designing OER catalysts, which we highlight with the examination of electrodeposited PbO x materials, which historically are very poor OER catalysts. Along these lines, the presence of phosphate during PbO x electrodeposition truncates the growth of an extended lattice owing to its strong bonding to oxide surfaces to afford an amorphous catalyst film (A-PbO x ) with significant charge-transfer resistance (138 ± 42 Ω) and poor OER kinetics (420 ± 105 mV dec –1 Tafel slope). Conversely, electrodeposition of Pb 2+ in the presence of less coordinating electrolytes such as nitrate affords crystalline β-PbO2 with improved charge-transfer resistance (42.6 ± 1.1 Ω), though still poor OER kinetics (134 ± 36 mV dec –1 Tafel slope). By operating amorphous A-PbOx in less coordinating electrolytes, however, a new partially crystalline material can be generated (μc-PbO x ) with further reduced charge-transfer resistance (33.0 ± 1.4 Ω) and improved OER kinetics (70 ± 15 mV dec –1 Tafel slope). The enhanced OER activity of μc-PbO x is the result of coupling the high edge-site population of an amorphous PbOx phase with crystalline-like charge transport properties. Finally, the ability to use an electrolyte to induce OER activity in an inactive amorphous form of PbO x highlights the benefits of optimizing the amorphous–crystalline phase compositions in the design of active OER catalysts.

catalysts↗
DOE OSTI2023

Understanding the Structure and Dynamics of Conjugated Polymers by Advancing Deuteration Chemistry and Neutron Scattering (Final Report)

The overarching goal of the proposed work was to set up a partnership between the University of Southern Mississippi (USM) and Oak Ridge National Laboratory (ORNL) to develop novel approaches to measure the backbone rigidity of conjugated polymers (CPs) and understand the critical role of sidechains on the backbone conformation and the materials macroscopic property. The backbone rigidity greatly influences the electronic properties of CPs, which ultimately determines the functionality and performance of these materials. Improvements in the electronic properties of CPs would allow for enhanced charge transport in semiconductor devices, improved photovoltaic performance, recycling of waste heat in thermoelectrics, and discovery of new phenomena that will enable the next generation of energy technologies. Although significant progress has been made to optimize the optical and electronic properties of CPs, largely through Edisonian methodologies, it remains a challenge to experimentally characterize conjugated backbone conformation (chain rigidity, torsion, planarity, and short-range order) and relate these to the fundamental optical and electronic properties (electronic coupling, charge transport, etc.). This has left fundamental gaps in our knowledge of the most basic structure/property relationships within these systems, precluded the study of fundamental physical phenomena, and constrained the design and realization of new electronic and device functionalities. Thus, the major goal of this work is to use novel deuteration methodologies via systematic synthetic approaches, and neutron scattering techniques to comprehensively characterize the structural and dynamic properties of CPs in contrast-matching solvents. Our work would, for the first time, elucidate the relationship between backbone rigidity and macroscopic properties. They will also allow a rational formulation of design principles for next-generation CPs that are resilient to disorder through precise control of the delocalized electrons along the polymer backbone. Overall, this project will advance our understanding of the structure, dynamics, and fundamental physics of these materials, which is crucial for enabling the prediction, design, control, and manipulation of current and emerging material electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comprehensive demonstration of spin Hall Hanle effects in epitaxial Pt thin films

In this work, we demonstrate a nonlinear Hall effect due to the boundary spin accumulation in Pt films grown on Al 2 O 3 substrates. This Hall effect and the previously demonstrated Hanle magnetoresistance provide a complete picture of the spin-precession control of the spin and charge transport at the boundary of a spin-orbit coupled material, which we refer to as spin Hall Hanle effects (SHHE). We also show that the SHHE can be employed to measure the spin diffusion length, the spin Hall angle, and the spin relaxation time of heavy metal without the need of magnetic interface or the input from other measurements. The comprehensive demonstration of SHHE in such a simple system suggests they may be ubiquitous and needs to be considered for unraveling the spin and charge transport in more complex thin-film structures of spin-orbit coupled materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of organic-inorganic hybrid selective layers via vapor phase infiltration to enhance the durability of perovskite solar cells

Despite the rapid increase in power conversion efficiency (PCE) of perovskite solar cells (PSCs) over the last decade, stability remains a major roadblock to commercialization. This work proposes the use of vapor phase infiltration (VPI) as a tool to create hybrid organic-inorganic layers that improve the stability of organic charge transport layers, such as hole-selective spiro-OMeTAD in these PSC and other organic electronic devices. Using X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and grazing incident wide-angle X-ray scattering (GIWAXS), we identify that infiltration of TiO X via VPI hinders the crystallization of the spiro-OMeTAD layer by likely preventing the π- π stacking of the molecules. Infiltrated PSCs retained around 80% of their original efficiency after an operando stability test of 60 h at 75 °C, double the efficiency retained by devices without infiltration. This work provides a blueprint for using VPI to stabilize organic charge transport layers via prevention of π- π stacking that leads to deleterious crystallization that shortens device lifetimes.

14 SOLAR ENERGY↗
DOE OSTI2023

Vapor Phase Infiltration Improves Thermal Stability of Organic Layers in Perovskite Solar Cells

Despite the rapid increase in power conversion efficiency (PCE) of perovskite solar cells (PSCs) over the past decade, stability remains a major roadblock to commercialization. Here, this work shows vapor phase infiltration (VPI) as a tool to create hybrid organic–inorganic layers that improve the stability of organic charge transport layers, such as hole-selective spiro-OMeTAD in PSCs and in other organic electronic devices. Using X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and grazing incident wide-angle X-ray scattering (GIWAXS), we identify that infiltration of TiO x via VPI hinders the crystallization of the spiro-OMeTAD layer by likely preventing the π–π stacking of the molecules. Infiltrated PSCs retained more than 80% of their original efficiency after an operando stability test of 200 h at 75 °C, double the efficiency retained by devices without infiltration, in which the efficiency rapidly decreases in the first 50 h. This work provides a blueprint for using VPI to stabilize organic charge transport layers via prevention of π–π stacking leading to deleterious crystallization that shortens device lifetimes.

14 SOLAR ENERGY↗
DOE OSTI2021

Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites

Herein we report the crystal structures, initial magnetic and charge transport characterization, and calculated electronic structures of the hexagonal oxyhalide perovskites, Ba 7 Ru 4 O 15 Cl 2 and Ba 7 Ru 4 O 15 Br 2 . The experimental information is obtained through the study of single crystals. Face-sharing Ru O 6 octahedra form Ru 2 O 9 dimers in a layered triangular geometry in these materials; minor amounts of off-magnetic-site structural disorder are present in our crystals. Both are magnetically isotropic, with 2.5 μB/mol-Ru, Curie-Weiss theta –185 K, and 2.9 μB/mol-Ru, Curie-Weiss theta –168 K, respectively. Broad features in the magnetic susceptibility and heat capacity associated with magnetic ordering (at 35 and 37 K, respectively) are observed. The charge transport band gaps are 0.03 eV for the oxychloride and 0.006 eV for the oxybromide. There is no gap at the Fermi level for either of these compounds in density-functional theory electronic structure calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Highly stretchable organic electrochemical transistors with strain-resistant performance

Realizing fully stretchable electronic materials is central to advancing new types of mechanically agile and skin-integrable optoelectronic device technologies. Here we demonstrate a materials design concept combining an organic semiconductor film with a honeycomb porous structure with biaxially prestretched platform that enables high-performance organic electrochemical transistors with a charge transport stability over 30-140% tensional strain, limited only by metal contact fatigue. In this work, the prestretched honeycomb semiconductor channel of donor-acceptor polymer poly(2,5-bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)-2,5-diketo-pyrrolopyrrole-alt-2,5-bis(3-triethyleneglycoloxy-thiophen-2-yl) exhibits high ion uptake and completely stable electrochemical and mechanical properties over 1,500 redox cycles with 10(4) stretching cycles under 30% strain. Invariant electrocardiogram recording cycles and synapse responses under varying strains, along with mechanical finite element analysis, underscore that the present stretchable organic electrochemical transistor design strategy is suitable for diverse applications requiring stable signal output under deformation with low power dissipation and mechanical robustness. Highly stretchable organic electrochemical transistors with stable charge transport under severe tensional strains are demonstrated using a honeycomb semiconducting polymer morphology, thereby enabling controllable signal output for diverse stretchable bioelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The ion-ion correlations in organic ionic plastic crystal

Organic ionic plastic crystals (OIPCs) are emerging as promising electrolyte materials for solid-state batteries. However, despite the fast ionic diffusion, OIPCs exhibit relatively low DC conductivity in solid phases caused by strong ion-ion correlations that suppress charge transport. To understand the origin of this suppression, we performed a study of ion dynamics in the OIPC 1-Ethyl-1-methylpyrrolidinium bis (trifluoromethyl sulfonyl) imide [P 12 ][TFSI] utilizing dielectric spectroscopy, light scattering, and Nuclear Magnetic Resonance diffusometry. Comparison of the results obtained in this study with the published earlier results on an OIPC with a completely different structure (Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate [P 1,2,2,4 ][PF 6 ]) revealed strong similarities in ion dynamics in both systems. Unlike DC conductivity, which may drop more than ten times between melted and solid phases, diffusion of anions and cations remains high and does not show strong changes at phase transition. The conductivity spectra in the broad frequency range demonstrate unusual shapes in solid phases with an additional step separating fast local ion motions from suppressed long-range charge diffusion controlling DC conductivity. We suggested that in solid phases, anions and cations can jump only between the specific ion sites defined by the crystalline structure. These constraints lead to strong cation-cation and anion-anion correlations strongly suppressing long-range charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Manipulating Photoconduction in Cu–Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π–π Stacking

2D conductive metal organic frameworks (MOFs) have become promising candidates for applications in electronic and photoelectronic devices. However, the lack of a fundamental understanding of the charge transport mechanism and synthetic design to alter their conductivity limits their potential applications. In this work, we report the design and synthesis of two 1D Cu–pyrene coordination nanosheets, Cu–pyrene-4,5,9,10 tetrathiol (Cu-PTT) and Cu–2,7-di-tert-butylpyrene-4,5,9,10-tetrathiol (Cu– tBu PTT), as models of 2D conductive MOFs, where the introduction of two different functional groups (H and tert-butyl groups) at the 2 and 7 positions of the PTT ligands is used to tune the interlayer distance and π–π stacking of MOFs. Using optical pump terahertz probe spectroscopy, we show that both nanosheets exhibit appreciable photoconduction, but the photoconduction in Cu– tBu PTT is reduced with respect to that in Cu–PTT, which can be attributed to the larger interlayer distance in the former leading to the decoupling of the interlayer charge transport pathway. Furthermore, these results demonstrate a unique strategy to investigate the impact of out-of-plane extended conjugation on photoconduction in conductive conjugated polymers, MOFs, or coordination nanosheets through adjusting their interlayer spacing.

14 SOLAR ENERGY↗
DOE OSTI2025

Many-body interference in kagome crystals

When electrons in metals act collectively, they enable emergent phenomena and electronic functionalities that transcend the behaviour of individual particles. Coherent collective charge motion has so far been observed primarily in superconductors, in which it arises with the formation of Cooper pairs. Here we report experimental evidence for coherent charge transport in the normal state of the kagome metal CsV 3 Sb 5 , indicative of a distinct collective electronic state. The signature is a set of magnetoresistance oscillations in mesoscopic crystalline pillars under in-plane magnetic fields, with a periodicity determined by the number of magnetic flux quanta h/e threading between adjacent kagome layers—effectively forming an interlayer Aharonov–Bohm interferometer. The cooperative nature of this phenomenon is evidenced by a non-analytic angular dependence characterized by abrupt transitions between discrete oscillation frequencies and its persistence over length scales that exceed the single-particle mean free path. Notably, the oscillation amplitude matches other anomalous electronic responses reported in CsV 3 Sb 5 , pointing to an underlying mechanism that establishes intrinsic coherence. These findings shed new light on the debated nature of correlated order in kagome metals and establish CsV 3 Sb 5 as a platform for realizing long-range coherent charge transport in the absence of superconductivity—opening new directions for coherence in correlated electron systems beyond conventional models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Visualization of Mesoscopic Conductivity Fluctuations in Amorphous Semiconductor Thin-Film Transistors

Charge transport in amorphous semiconductors is considerably more complicated than the process in crystalline materials due to abundant localized states. In addition to device-scale characterization, spatially resolved measurements are important to unveiling electronic properties. Here, we report gigahertz conductivity mapping in amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors by microwave impedance microscopy (MIM), which probes conductivity without Schottky barrier’s influence. The difference between the dc and microwave conductivities reflects the efficacy of the injection barrier in an accumulation-mode transistor. The conductivity exhibits significant nanoscale inhomogeneity in the subthreshold regime, presumably due to trapping and release from localized states. The characteristic length scale of local fluctuations, as determined by the autocorrelation analysis, is about 200 nm. Using a random-barrier model, we can simulate the spatial variation of the potential landscape, which underlies the mesoscopic conductivity distribution. Furthermore, our work provides an intuitive way to understand the charge transport mechanism in amorphous semiconductors at the microscopic level.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Low-temperature sprayed SnO x nanocomposite films with enhanced hole blocking for efficient large area perovskite solar cells

Scalable fabrication of charge transport layers with high uniformity and compactness is essential for the commercialization of perovskite solar cells (PSCs). Cost-effective deposition of high-quality electron transport layers (ETLs) is a particularly important step to achieve low-cost, efficient and large-area PSCs. Here, an open-air (relative humidity of 40–50%) and low-temperature (≤100 °C) ultrasonic spray coating of tin oxide (SnO 2 ) nanocomposite films incorporating nanocrystalline SnO 2 nanoparticles in an amorphous SnO x matrix is demonstrated to fabricate large-area ETLs for planar PSCs. The optimized SnO 2 /SnO x nanocomposite exhibits significantly enhanced hole-blocking and high-power conversion efficiencies of 18% and 16% for planar PSCs with an active area of 0.2 cm 2 and 1 cm 2 , respectively. More importantly, the devices show little current–voltage hysteresis as well as good shelf-life stability by maintaining ~90% of the initial performance without encapsulation after 2500 hours storage under inert conditions. Additionally, high voltages of >6.0 V have been obtained for solar modules of 2.1 cm 2 aperture area comprising six sub-cells in series, suggesting that the low-temperature, open-air and fast spray coating is suitable and transferable to deposit large-area charge transport layers for scalable PSCs or other optoelectronic devices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Gallium Oxide Heterojunction Diodes for 400 °C High‐Temperature Applications

β ‐Ga 2 O 3 ‐based semiconductor devices are expected to have significantly improved high‐power and high‐temperature performance due to its ultrawide bandgap of close to 5 eV. However, the high‐temperature operation of these ultrawide‐bandgap devices is usually limited by the relatively low 1–2 eV built‐in potential at the Schottky barrier with most high‐work‐function metals. Herein, heterojunction p ‐NiO/n‐ β ‐Ga 2 O 3 diodes fabrication and optimization for high‐temperature device applications are reported, demonstrating a current rectification ratio ( I ON / I OFF ) of more than 10 6 at 410 °C. The NiO heterojunction diode can achieve higher turn‐on ( V ON ) voltage and lower reverse leakage current compared to the Ni‐based Schottky diode fabricated on the same single‐crystal β ‐Ga 2 O 3 substrate, despite charge transport dominated by interfacial recombination. Electrical characterization and device modeling show that these advantages are due to a higher built‐in potential and additional band offset. These results suggest that heterojunction p–n diodes based on β ‐Ga 2 O 3 can significantly improve high‐temperature electronic device and sensor performance.

Sohel, Shahadat H.↗
DOE OSTI2023

Progressive evolutions of non-fused ring electron acceptors toward efficient organic solar cells with improved photocurrent and reduced energy loss

Resolving competitive counterbalance between high external quantum efficiency (EQE) response and low energy loss is critical for achieving efficient organic solar cells (OSCs), including those based on low-cost non-fused-ring electron acceptor (NFREA). In this work, we performed a comparable study by utilizing four NFREAs with progressive evolutions in molecular structures, energetic levels, spectral coverages, crystallinity, etc, to pair with polymer donor J52. By regulating the terminal and side chains of NFREAs, the enhanced intramolecular charge transfer (ICT) effect allows O-PC-EH possessing the broader spectral coverage for higher photocurrent, the reduced energetic offset enables O-PC-EH-based device owning higher luminescence property for lower energy loss, the strengthened crystallinity endows O-PC-EH-based blend better charge transport property for less charge recombination. With those comprehensive managements from molecule to blend properties, the J52:O-PC-EH-based OSCs achieved the best efficiency of 14.4% (certified: 14.1%) with benefits in all the three device parameters. Here, this work reveals the importance of fine-tuning molecular structures of NFREAs according to paired polymer donor for maximizing the device performances.

14 SOLAR ENERGY↗