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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Efficient, Color-Stable, and Long-Lived White Organic Light-Emitting Diodes Utilizing Phosphorescent Molecular Aggregates

Highly efficient and stable single-stack hybrid white organic light-emitting diode (WOLED) devices are developed using two emissive layers: one with amber-colored phosphorescent molecular-aggregate emission from the Pd(II) complex, Pd(II) 7-(3-(pyridine-2-yl-κN)phenoxy-κC)(benzo-κC)([c]benzo[4,5]imidazo-κN)[1,2-a][1,5]naphthyridine, Pd3O8-Py5, and the other with blue fluorescence emission. Here, an optimized device structure achieves high color stability under various current densities, an external quantum efficiency (EQE) of 45.5%, a power efficiency of 97.4 Lm W -1 , and an estimated LT 95 (operational time to 95% of the initial luminance) of 50 744 h at an initial luminance of 1000 cd m -2 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

CoTe 2 : A Quantum Critical Dirac Metal with Strong Spin Fluctuations

Abstract Quantum critical points separating weak ferromagnetic and paramagnetic phases trigger many novel phenomena. Dynamical spin fluctuations not only suppress the long‐range order, but can also lead to unusual transport and even superconductivity. Combining quantum criticality with topological electronic properties presents a rare and unique opportunity. Here, by means of ab initio calculations and magnetic, thermal, and transport measurements, it is shown that the orthorhombic CoTe 2 is close to ferromagnetism, which appears suppressed by spin fluctuations. Calculations and transport measurements reveal nodal Dirac lines, making it a rare combination of proximity to quantum criticality and Dirac topology.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Imitating Architectural Mortise‐Tenon Structure for Stable Ni‐Rich Layered Cathodes

Ni-rich layered oxides are the most promising cathodes for Li-ion batteries, but chemo-mechanical failures during cycling and large first-cycle capacity loss hinder their applications in high-energy batteries. Herein, by introducing spinel-like mortise-tenon structures into the layered phase of LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811), the adverse volume variations in cathode materials can be significantly suppressed. Meanwhile, these mortise-tenon structures play the role of the expressway for fast lithium-ion transport, which is substantiated by experiments and calculations. Moreover, the particles with mortise-tenon structures usually terminate with the most stable (003) facet. The new cathode exhibits a discharge capacity of 215 mAh g –1 at 0.1 C with an initial Coulombic efficiency of 97.5%, and capacity retention of 82.2% after 1200 cycles at 1 C. Importantly, this work offers a viable lattice engineering to address the stability and low initial Coulombic efficiency of the Ni-rich layered oxides, and facilitates the implementation of Li-ion batteries with high-energy density and long durability.

25 ENERGY STORAGE↗
DOE OSTI2023

Rational Design of A Chemical Bath Deposition Based Tin Oxide Electron Transport Layer for Perovskite Photovoltaics

Chemical bath deposition is widely used to deposit SnO x as an electron transport layer in perovskite solar cells (PSCs). The conventional recipe uses thioglycolic acid (TGA) to facilitate attachments of SnO x particles onto the substrate. However, nonvolatile TGA has been reported to harm the operational stability of PSCs. In this work, we introduced a volatile oxalic acid (OA) as an alternative to TGA. OA, a dicarboxylic acid, functions as a chemical linker for the nucleation and attachment of particles to the substrate in the chemical bath. Moreover, OA can be readily removed through thermal annealing followed by a mild H 2 O 2 treatment, as shown by FTIR measurements. Synergistically, the mild H 2 O 2 treatment selectively oxidizes the surface of the SnOx layer, minimizing nonradiative interface carrier recombination. EELS (electron-energy-loss-spectroscopy) confirms that the SnO x surface is dominated by Sn 4+ , while the bulk is a mixture of Sn 2+ and Sn 4+ . This rational design of a CBD SnO x layer leads to devices with T85~1,500h, a significant improvement over the TGA-based device with T80~250h. Our champion device reached a power conversion efficiency of 24.6%. This work offers a rationale for optimizing the complex parameter space of CBD SnO x to achieve efficient and stable PSCs.

14 SOLAR ENERGY↗
DOE OSTI2023

Atmospheric Humidity Underlies Irreproducibility of Formamidinium Lead Iodide Perovskites

Metal halide perovskite solar cells (PSCs) are infamous for their batch-to-batch and lab-to-lab irreproducibility in terms of stability and performance. Reproducible fabrication of PSCs is a critical requirement for market viability and practical commercialization. PSC irreproducibility plagues all levels of the community; from institutional research laboratories, start-up companies, to large established corporations. Here, in this work, the critical function of atmospheric humidity to regulate the crystallization and stabilization of formamidinium lead triiodide (FAPbI 3 ) perovskites is unraveled. It is demonstrated that the humidity content during processing induces profound variations in perovskite stoichiometry, thermodynamic stability, and optoelectronic quality. Almost counterintuitively, it is shown that the presence of humidity is perhaps indispensable to reproduce phase-stable and efficient FAPbI 3 -based PSCs.

14 SOLAR ENERGY↗
DOE OSTI2023

Vapor–Phase Synthesis of Electrocatalytic Covalent Organic Frameworks

The inability to process many covalent organic frameworks (COFs) as thin films plagues their widespread utilization. Herein, a vapor-phase pathway for the bottom-up synthesis of a class of porphyrin-based COFs is presented. This approach allows integrating electrocatalysts made of metal-ion-containing COFs into the electrodes’ architectures in a single-step synthesis and deposition. By precisely controlling the metal sites at the atomic level, remarkable electrocatalytic performance is achieved, resulting in unprecedentedly high mass activity values. How the choice of metal atoms, i.e., cobalt and copper, can determine the catalytic activities of POR-COFs is demonstrated. The theoretical data proves that the Cu site is highly active for nitrate conversion to ammonia on the synthesized COFs.

25 ENERGY STORAGE↗
DOE OSTI2024

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO 3 -based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring the Coordination Micro‐Environment in Nanotraps for Efficient Platinum/Palladium Separation

Abstract Recovering platinum group metals from secondary resources is crucial to meet the growing demand for high‐tech applications. Various techniques are explored, and adsorption using porous materials has emerged as a promising technology due to its efficient performance and environmental beingness. However, the challenge lies in effectively recovering and separating individual platinum group metals (PGMs) given their similar chemical properties. Herein, a breakthrough approach is presented by sophisticatedly tailoring the coordination micro‐environment in a series of aminopyridine‐based porous organic polymers, which enables the creation of platinum‐specific nanotraps for efficient separation of binary PGMs (platinum/palladium). The newly synthesized POP‐o2NH 2 ‐Py demonstrates record uptakes and selectivity toward platinum over palladium, with the amino groups adjacent to the pyridine moieties being vital in improving platinum binding performance. Further breakthrough experiments underline its remarkable ability to separate platinum and palladium. Spectroscopic analysis reveals that POP‐o2NH 2 ‐Py offers a more favorable coordination fashion to platinum ions compared to palladium ions owing to the greater interaction between N and Pt 4+ and stronger intramolecular hydrogen bonding between the amino groups and four coordinating chlorines at platinum. These findings underscore the importance of fine‐tuning the coordination micro‐environment of nanotraps through subtle modifications that can greatly enhance the selectivity toward the desired metal ions.

Chemistry↗
DOE OSTI2024

Spontaneous Supercrystal Formation During a Strain‐Engineered Metal–Insulator Transition

Abstract Mott metal–insulator transitions possess electronic, magnetic, and structural degrees of freedom promising next‐generation energy‐efficient electronics. A previously unknown, hierarchically ordered, and anisotropic supercrystal state is reported and its intrinsic formation characterized in‐situ during a Mott transition in a Ca 2 RuO 4 thin film. Machine learning‐assisted X‐ray nanodiffraction together with cryogenic electron microscopy reveal multi‐scale periodic domain formation at and below the film transition temperature ( T Film ≈ 200–250 K) and a separate anisotropic spatial structure at and above T Film . Local resistivity measurements imply an intrinsic coupling of the supercrystal orientation to the material's anisotropic conductivity. These findings add a new degree of complexity to the physical understanding of Mott transitions, opening opportunities for designing materials with tunable electronic properties.

Gorobtsov, Oleg Yu.↗
DOE OSTI2024

Flexible Soft X-Ray Image Sensors based on Metal Halide Perovskites With High Quantum Efficiency

Soft X-ray imaging is a powerful tool to explore the structure of cells, probe material with nanometer resolution, and investigate the energetic phenomena in the universe. Conventional soft X-ray image sensors are by and large Si-based charge coupled devices that suffer from low frame rates, complex fabrication processes, mechanical inflexibility, and required cooling below -60 °C. Here, a soft X-ray photodiode is reported based on low-cost metal halide perovskite with comparable performance to commercial Si-based device. Nanothrough network electrode minimized the optical loss due to the shadowing of insensitive layers, while a multidimensional perovskite heterojunction is generated to reduce the photo-generated carrier loss. Further, this strategy promoted a record quantum efficiency of 8 × 10 3 % without cooling, several orders of magnitude greater than the previously achieved. Flexible and curved soft X-ray imaging arrays are fabricated based on this high-performance device structure, demonstrating stable soft X-ray response and sharp imaging capabilities. This work highlights the low-cost and efficient perovskite photodiode as a strong candidate for the next-generation soft X-ray image sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spatially Precise Light‐Activated Dedoping in Wafer‐Scale MoS 2 Films

2D materials, particularly transition metal dichalcogenides (TMDCs), have shown great potential for microelectronics and optoelectronics. However, a major challenge in commercializing these materials is the inability to control their doping at a wafer scale with high spatial fidelity. Interface chemistry is used with the underlying substrate oxide and concomitant exposure to visible light in ambient conditions for photo-dedoping wafer scale MoS 2 . It is hypothesized that the oxide layer traps photoexcited holes, leaving behind long-lived electrons that become available for surface reactions with ambient air at sulfur vacancies (defect sites) resulting in dedoping. Additionally, high fidelity spatial control is showcased over the dedoping process, by laser writing, and fine control achieved over the degree of doping by modulating the illumination time and power density. This localized change in MoS 2 doping density is very stable (at least 7 days) and robust to processing conditions like high temperature and vacuum. The scalability and ease of implementation of this approach can address one of the major issues preventing the “Lab to Fab” transition of 2D materials and facilitate its seamless integration for commercial applications in multi-logic devices, inverters, and other optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2024

Trace Adsorptive Removal of PFAS from Water by Optimizing the UiO‐66 MOF Interface

Abstract The confluence of pervasiveness, bioaccumulation, and toxicity in freshwater contaminants presents an environmental threat second to none. Exemplifying this trifecta, per‐ and polyfluoroalkyl substances (PFAS) present an alarming hazard among the emerging contaminants. State‐of‐the‐art PFAS adsorbents used in drinking water treatment, namely, activated carbons and ion‐exchange resins, are handicapped by low adsorption capacity, competitive adsorption, and/or slow kinetics. To overcome these shortcomings, metal–organic frameworks (MOFs) with tailored pore size, surface, and pore chemistry are promising alternatives. Thanks to the compositional modularity of MOFs and polymer–MOF composites, herein we report on a series of water‐stable zirconium carboxylate MOFs and their low‐cost polymer‐grafted composites as C 8 –PFAS adsorbents with benchmark kinetics and “parts per billion” removal efficiencies. Bespoke insights into the structure–function relationships of PFAS adsorbents are obtained by leveraging interfacial design principles on solid sorbents, creating a synergy between the extrinsic particle surfaces and intrinsic molecular building blocks.

Ilić, Nebojša↗
DOE OSTI2024

In Situ Conversion of Artificial Proton‐Rich Shell to Inorganic Maskant Toward Stable Single‐Crystal Ni‐Rich Cathode

Single-crystal high-nickel oxide with an integral structure can prevent intergranular cracks and the associated detrimental reactions. Yet, its low surface-to-volume ratio makes surficial degradation a more critical factor in electrochemical performance. Herein, artificial proton-rich (ammonium bicarbonate) shell is successfully introduced on the nickel-rich LiNi 0.92 Co 0.06 Mn 0.02 O 2 single crystals for in situ electrochemically conversing into inorganic maskant to enhance stability of cathode. The process is that the surficial enriched proton, once released from the ammonium bicarbonate shell (proton reservoir) during 1st charge, is immediately captured by LiPF 6 , in situ electrochemically conversing to LiF and Li 3 PO 4 sub-nano particle dense maskant (sub-nano F-&P-maskant). The in situ formed compact nano F-&P-maskant significantly resists the cathode against electrolyte attack and improves the surface stability of particles during long-term cycling. Consequently, this surface modification enables 95% capacity retention after 100 cycles at a high voltage of 4.5 V in the half cell and 83% capacity retention after 800 cycles in the full cell. In conclusion, this work demonstrates a strategy for reconstructing the protective layer using the rational design of surficial enriched proton shells for advanced lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

A 2D/3D Heterostructure Perovskite Solar Cell with a Phase‐Pure and Pristine 2D Layer

Abstract Interface engineering plays a critical role in advancing the performance of perovskite solar cells. As such, 2D/3D perovskite heterostructures are of particular interest due to their optoelectrical properties and their further potential improvements. However, for conventional solution‐processed 2D perovskites grown on an underlying 3D perovskite, the reaction stoichiometry is normally unbalanced with excess precursors. Moreover, the formed 2D perovskite is impure, leading to unfavorable energy band alignment at the interface. Here a simple method is presented that solves both issues simultaneously. The 2D formation reaction is taken first to completion, fully consuming excess PbI 2 . Then, isopropanol is utilized to remove excess organic ligands, control the 2D perovskite thickness, and obtain a phase‐pure, n = 2, 2D perovskite. The outcome is a pristine (without residual 2D precursors) and phase‐pure 2D perovskite heterostructure with improved surface passivation and charge carrier extraction compared to the conventional solution process. PSCs incorporating this treatment demonstrate a notable improvement in both stability and power conversion efficiency, with negligible hysteresis, compared to the conventional process.

14 SOLAR ENERGY↗
DOE OSTI2025

Designing Moderately‐Solvating Electrolytes for High‐Performance Lithium–Sulfur Batteries

New electrolytes are critical for high‐energy lithium (Li)–sulfur (S) batteries (LSBs) to ensure their stability against Li metal anode and polysulfides (PSs) shuttling which hinder the large‐scale application of LSBs. In this study, the design principle of moderately solvating electrolytes (MSEs) for LSBs is demonstrated by using a multiple‐solvent system comprising of a highly solvating solvent, a weakly solvating solvent, and a non‐solvating solvent to create a well‐balanced electrolyte system. This resulting electrolyte significantly improves the cycle life of LSBs, achieving 300 cycles, which is twice as long as that of similar cells with the conventional electrolyte and it also ensures stable calendar life for at least seven months. The optimal MSE forms robust passivation layers enhancing the structural integrity of both S and Li metal electrodes after cycling. These virtues effectively hinder parasitic side reactions and self‐discharge behavior of LSBs. This electrolyte design principle is versatile and can be applied to other battery chemistries, providing a potential path toward the development of a more efficient and stable battery system. By addressing key challenges such as the instability of electrodes and shuttling of polysulfides, this electrolyte approach offers promising solutions for advancing LSB technology.

25 ENERGY STORAGE↗
DOE OSTI2023

Rationally Engineered Vertically Aligned β ‐Ga 2− x W x O 3 Nanocomposites for Self‐Biased Solar‐Blind Ultraviolet Photodetectors with Ultrafast Response

Abstract With the astonishing advancement of present technology and increasing energy consumption, there is an ever‐increasing demand for energy‐efficient multifunctional sensors or transducers based on low‐cost, eco‐friendly material systems. In this context, self‐assembled vertically aligned β ‐Ga 2− x W x O 3 nanocomposite (GWO‐VAN) architecture‐assisted self‐biased solar‐blind UV photodetection on a silicon platform, which is the heart of traditional electronics is presented. Utilizing precisely controlled growth parameters, the formation of W‐enriched vertical β ‐Ga 2− x W x O 3 nanocolumns embedded into the W‐deficient β ‐Ga 2− x W x O 3 matrix is reached. Detailed structural and morphological analyses evidently confirm the presence of β ‐Ga 2− x W x O 3 nanocomposite with a high structural and chemical quality. Furthermore, absorption and photoluminescence spectroscopy explains photo‐absorption dynamics and the recombination through possible donor–acceptor energy states. The proposed GWO‐VAN framework facilitates evenly dispersed nanoregions with asymmetric donor energy state distribution and thus forms build‐in potential at the vertical β ‐Ga 2− x W x O 3 interfaces. As a result, the overall heterostructure evinces photovoltaic nature under the UV irradiation. A responsivity of ≈30 A/W is observed with an ultrafast response time (≈350 µs) under transient triggering conditions. Corresponding detectivity and external quantum efficiency are 7.9 × 10 12 Jones and 1.4 × 10 4 %, respectively. It is believed that, while this is the first report exploiting GWO‐VAN architecture to manifest self‐biased solar‐blind UV photodetection, the implication of the approach is enormous in designing electronics for extreme environment functionality and has immense potential to demonstrate drastic improvement in low‐cost UV photodetector technology.

Das, Debabrata↗