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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 55 records · Page 3

Chemical Design of Organic Interface Modifiers for Highly Efficient and Stable Perovskite Solar Cells

Perovskite solar cells (PSCs) have demonstrated rapid progress in their power conversion efficiencies (PCEs) - from 3.8% in 2009 to 25.7% in 2022 - and they have received considerable attention as a promising future photovoltaic (PV) technology. However, the operational stability of PSCs is still inadequate to satisfy the standards for commercial applications. Interface engineering has become one of the most important strategies to push PSCs' efficiency and stability for practical use. Among the various interface engineering approaches, organic interface modifiers (OIMs) have been frequently used by the PSC field to address the issues limiting PSC stability at high efficiency levels. In this perspective, the chemical structures of state-of-the-art OIMs are discussed, and their characteristics are reviewed, as well as the impact on device performance associated with key device interfaces (e.g., metal oxide/perovskite and organic transport layer/perovskite interfaces) from a chemical and materials engineering point of view is discussed. Finally, design considerations and the authors' perspective are discussed, on the basis of representative literature examples, for building new, customized organic OIMs to further improve PSC efficiency and stability toward commercialization.

14 SOLAR ENERGY↗

Polyphenol-Sensitized Atomic Layer Deposition for Membrane Interface Hydrophilization

Improvements in energy-water systems will necessitate fabrication of high-performance separation membranes. To this end, interface engineering is a powerful tool for tailoring properties, and atomic layer deposition (ALD) has recently emerged as a promising and versatile approach. However, most non-polar polymeric membranes are not amenable to ALD processing due to the absence of nucleation sites. Here, a sensitization strategy for ALD-coating is presented, illustrated by membrane interface hydrophilization. Facile dip-coating with polyphenols effectively sensitizes hydrophobic polymer membranes to TiO2 ALD coating. Tannic acid-sensitized ALD-coated membranes exhibit outstanding underwater crude oil repulsion and rigorous mechanical stability through bending and rinsing tests. As a result, these membranes demonstrate outstanding crude oil-in-water separation and reusability compared to untreated membranes or those treated with ALD without polyphenol pretreatment. A possible polyphenol-sensitized ALD mechanism is proposed involving initial island nucleation followed by film intergrowth. This polyphenol sensitization strategy enriches the functionalization toolbox in material science, interface engineering, and environmental science.

36 MATERIALS SCIENCE↗

Topological superconductivity in skyrmion lattices

Atomic manipulation and interface engineering techniques have provided an intriguing approach to custom-designing topological superconductors and the ensuing Majorana zero modes, representing a paradigm for the realization of topological quantum computing and topology-based devices. Magnet-superconductor hybrid (MSH) systems have proven to be experimentally suitable to engineer topological superconductivity through the control of both the complex structure of its magnetic layer and the interface properties of the superconducting surface. Here, we demonstrate that two-dimensional MSH systems containing a magnetic skyrmion lattice provide an unprecedented ability to control the emergence of topological phases. By changing the skyrmion radius, which can be achieved experimentally through an external magnetic field, one can tune between different topological superconducting phases, allowing one to explore their unique properties and the transitions between them. In these MSH systems, Josephson scanning tunneling spectroscopy spatially visualizes one of the most crucial aspects underlying the emergence of topological superconductivity, the spatial structure of the induced spin–triplet correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ion Exchange Gels Allow Organic Electrochemical Transistor Operation with Hydrophobic Polymers in Aqueous Solution

Conjugated-polymer-based organic electrochemical transistors (OECTs) are being studied for applications ranging from biochemical sensing to neural interfaces. While new polymers that interface digital electronics with the aqueous chemistry of life are being developed, the majority of high-performance organic transistor materials are poor at transporting biologically relevant ions. Here, the operating mode of an organic transistor is changed from that of an electrolyte-gated organic field-effect transistor (EGOFET) to that of an OECT by incorporating an ion exchange gel between the active layer and the aqueous electrolyte. This device works by taking up biologically relevant ions from solution and injecting more hydrophobic ions into the active layer. Using poly[2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene] as the active layer and a blend of an ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and poly(vinylidene fluoride-co-hexafluoropropylene) as the ion exchange gel, four orders of magnitude improvement in device transconductance and a 100-fold increase in kinetics are demonstrated. The ability of the ion-exchange-gel OECT to record biological signals by measuring the action potentials of a Venus flytrap is demonstrated. These results show the possibility of using interface engineering to open up a wider palette of organic semiconductors as OECTs that can be gated by aqueous solutions.

Bischak, Connor G.↗

Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis

Hexagonal boron nitrides (h-BNs) are attractive two-dimensional (2D) nanomaterials that consist of alternating B and N atoms and layered honeycomb-like structures similar to graphene. They have exhibited unique properties and promising application potentials in the field of energy storage and transformation. Recent advances in utilizing h-BN as a metal-free catalyst in the oxidative dehydrogenation of propane have triggered broad interests in exploring h-BN in catalysis. However, h-BN-based materials as robust nanocatalysts in heterogeneous catalysis are still underexplored because of the limited methodologies capable of affording h-BN with controllable crystallinity, abundant porosity, high purity, and defect engineering, which played important roles in tuning their catalytic performance. Here, in this account, our recent progress in addressing the above issues will be highlighted, including the synthesis of high-quality h-BN-based nanomaterials via both bottom-up and top-down pathways and their catalytic utilization as metal-free catalysts or as supports to tune the interfacial electronic properties on the metal nanoparticles (NPs). First, we will focus on the large-scale fabrication of h-BN nanosheets (h-BNNSs) with high crystallinity, improved surface area, satisfactory purity, and tunable defects. h-BN derived from the traditional approaches using boron trioxide and urea as the starting materials generally contains carbon/oxygen impurities and has low crystallinity. Several new strategies were developed to address the issues. Using bulk h-BN as the precursor via gas exfoliation in liquid nitrogen, single- or few-layered h-BNNS with abundant defects could be generated. Amorphous h-BN precursors could be converted to h-BN nanosheets with high crystallinity assisted by a magnesium metallic flux via a successive dissolution/precipitation/crystallization procedure. The as-fabricated h-BNNS featured high crystallinity and purity as well as abundant porosity. An ionothermal metathesis procedure was developed using inorganic molten salts (NaNH 2 and NaBH 4 ) as the precursors. The h-BN scaffolds could be produced on a large scale with high yield, and the as-afforded materials possessed high purity and crystallinity. Second, utilization of the as-prepared h-BN library as metal-free catalysts in dehydrogenation and hydrogenation reactions will be summarized, in which they exhibited enhanced catalytic activity over the counterparts from the previous synthesis method. Third, the interface modulation between metal NPs with the as-prepared defects’ abundant h-BN support will be highlighted. The h-BN-based strong metal–support interaction (SMSI) nanocatalysts were constructed without involving reducible metal oxides via the ionothermal procedure we developed by deploying specific inorganic metal salts, acting as robust nanocatalysts in CO oxidation. Under conditions simulated for practical exhaust systems, promising catalytic efficiency together with high thermal stability and sintering resistance was achieved. Across all of these examples, unique insights into structures, defects, and interfaces that emerge from in-depth characterization through microscopy, spectroscopy, and diffraction will be highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tailoring SnO 2 , (Mg,Zn)O, and Ga:(Mg,Zn)O electro-optical properties and stability for solar cells

The electron density, mobility, bandgap, and band alignment of transparent conducting oxides (TCOs) can be tailored by adjusting composition and stoichiometry, thereby enabling interface engineering for diverse semiconductor applications. For example, solar cell efficiency can change enormously by adjusting TCO properties. At the same time, these TCO properties can shift during the deposition of other layers, anneals, and device operation. An ideal TCO should have tunable but stable electro-optical properties. Here, we deposit SnO 2 , (Mg,Zn)O (MZO), and Ga:(Mg,Zn)O (GMZO) films on glass and measure electro-optical characteristics before and after reducing, inert, oxidizing, and CdCl2 anneals over a range of temperatures. Electron density generally increases in the progression from oxidizing to inert and reducing ambients. SnO 2 is relatively stable compared to MZO but has less flexibility for interface engineering. We investigate GMZO as a similar but more stable alternative to MZO.The addition of Ga to MZO has significant effects on electron density and improves electro-optical stability, which can be advantageous for semiconductor applications. Furthermore, we demonstrate that GMZO can be readily incorporated into solar cells.

14 SOLAR ENERGY↗

Enhancing mobility and interface state engineering via UV-ozone treatment in BEOL-compatible ultrathin TiO 2 transistors

It has emerged as a potential candidate to improve the performance of monolithic-three-dimensional (M3D) integration of fused logic and memories through low-temperature in situ synthesis of high-performance metal–oxide–semiconductor (MOS) transistors. Here, we report the demonstration of the BEOL-compatible low thermal budget (350 °C) fabrication process of ultrathin-TiO2 transistors by the combination of RTA and UV-ozone treatment (RTA-UVOz). UV–ozone (UVOz) treatment of TiO2 anatase films significantly enhances stability, boosting ION current and field effect mobility (μ FE ) by two times of magnitude in TiO2 TFTs. UV ozone treatment helps to eliminate pre-existing oxygen vacancies and carbon contamination on TiO2 channels even at low temperature (100 °C), resulting in high-quality channel/dielectric interfaces with low interface states (D it ). During UVOz treatment, oxygen species (O x ) passivate the oxygen vacancies ($V$$^{2+}_{o}$), and hence low concentration of $V$$^{2+}_{o}$ would be left for ionization/de-ionization under PBS/NBS, leading to improved bias stress stability. Furthermore, the TiO 2 TFTs with thin ZrO 2 gate dielectric exhibited excellent performance including a lower subthreshold swing (SS) of 98 mV/dec with high drive I ON current ∼ 4.5 μA/μm, a high I ON /I OFF > 10 9 , and mobility μFE of 7 cm 2 /V-s under a battery powered voltage of 1 V. UV–ozone treatment enables high-performance, CMOS-compatible TiO 2 transistors with a low thermal budget, ideal for next-generation flexible, energy-efficient electronics.

BEOL↗

Engineering diamond interfaces free of dark spins

Nitrogen-vacancy (NV) centers in diamond are utilized extensively as quantum sensors for imaging fields at the nanoscale. The ultrahigh sensitivity of NV magnetometers has enabled the detection and spectroscopy of individual electron spins, with potentially far-reaching applications in condensed matter physics, spintronics, and molecular biology. However, the surfaces of these diamond sensors naturally contain electron spins, which create a background signal that can be hard to differentiate from the signal of the target spins. In this study, we develop a surface modification approach that eliminates the unwanted signal of these so-called dark electron spins. Our surface passivation technique, based on coating diamond surfaces with a thin titanium oxide (Ti⁢O 2 ) layer, reduces the dark spin density. The observed reduction in dark spin density aligns with our findings on the electronic structure of the diamond-Ti⁢O 2 interface. The reduction, from a typical value of 2000 μm −2 to a value below that set by the detection limit of our NV sensors (200 μm −2 ), results in a twofold increase in Hahn-echo coherence time of near surface NV centers. Furthermore, we derive a comprehensive spin model that connects dark spin relaxation with NV coherence, providing additional insights into the mechanisms behind the observed spin dynamics. Our findings are directly transferable to other quantum platforms, including nanoscale solid-state qubits and superconducting qubits.

74 ATOMIC AND MOLECULAR PHYSICS↗

Stress- and interface-compatible red phosphorus anode for high-energy and durable sodium-ion batteries

Sodium-ion battery is a promising candidate for energy storage application, but the absence of high-capacity and low-cost anode materials significantly limit their practical specific energy and cost. Red phosphorus (RP) possesses a high theoretical specific capacity but suffers from large volume change, low electronic conductivity and unstable solid-electrolyte interphase (SEI). Herein, a hierarchical micro/nanostructured antimony-doped RP/carbon anode was developed, which demonstrate extraordinary electrochemical performance with high initial Coulombic efficiency of ~90%, high areal (~1.7 mAh cm-2) capacity together with good cycle stability and rate capability. Combined experimental and computational studies consistently revealed that such a unique structural design can dramatically accommodate the mechanical stress and moreover effectively restrain the undesired decomposition of electrolyte solvents regardless of electrolytes formulation, resulting in superior structural integrity and thin/robust SEI formation during cycling. The present finding has offered an alternative strategy for stress management and interface engineering on high-capacity alloying-based anode materials.

Liu, Xiang↗

Chemistry and Interfacial Structure Promoting Quasi-van der Waals Epitaxial Growth of WS 2 Nanosheets on Sapphire for Prospective Application in Field-Effect Transistors

How do chemical and structural modifications to the supporting crystal surface affect the subsequent van der Waals (vdW) or quasi(Q)-vdW epitaxial growth of 2D nanocrystals? Developing an atomic-scale picture of such an interfacial system is crucial for understanding its impact on the physical and chemical properties of the supported 2D materials. The elucidation of the interfacial structure and chemistry needed to promote the Q-vdW epitaxial growth of 2D tungsten disulfide (WS 2 ) nanocrystals contributes to the growth mechanism understanding, thus pushing forward the integration of such atomically thin semiconductors toward real field-effect transistor applications. In addition to an atomic-force microscopy top view, we showcase a combination of X-ray techniques for a top-to-bottom investigation of the complexities of the buried interface structures. Furthermore, this approach uses X-ray photoelectron spectroscopy, X-ray standing wave excited X-ray fluorescence, and crystal truncation rod scattering to produce a highly resolved chemical-state-specific 3D atomic map for the extended interface structure of WS 2 /α-Al 2 O 3 (001). Employing these detailed analysis methods, along with density functional theory to further refine the picoscale structure, we demonstrate how two different types of interface engineering during the pregrowth stage lead to significant differences in the chemical and structural modifications to the terminal surface of c-face sapphire, which in turn leads to substantial differences in the submonolayer growth of supported WS 2 2D nanocrystals in terms of lateral domain sizes, epitaxial registry, vdW gaps, and stability.

36 MATERIALS SCIENCE↗

DNA origami protection and molecular interfacing through engineered sequence-defined peptoids

DNA nanotechnology has established approaches for designing programmable and precisely controlled nanoscale architectures through specific Watson−Crick base-pairing, molecular plasticity, and intermolecular connectivity. In particular, superior control over DNA origami structures could be beneficial for biomedical applications, including biosensing, in vivo imaging, and drug and gene delivery. However, protecting DNA origami structures in complex biological fluids while preserving their structural characteristics remains a major challenge for enabling these applications. Here, we developed a class of structurally well-defined peptoids to protect DNA origamis in ionic and bioactive conditions and systematically explored the effects of peptoid architecture and sequence dependency on DNA origami stability. The applicability of this approach for drug delivery, bioimaging, and cell targeting was also demonstrated. A series of peptoids (PE1–9) with two types of architectures, termed as “brush” and “block,” were built from positively charged monomers and neutral oligo-ethyleneoxy monomers, where certain designs were found to greatly enhance the stability of DNA origami. Through experimental and molecular dynamics studies, we demonstrated the role of sequence-dependent electrostatic interactions of peptoids with the DNA backbone. We showed that octahedral DNA origamis coated with peptoid (PE2) can be used as carriers for anticancer drug and protein, where the peptoid modulated the rate of drug release and prolonged protein stability against proteolytic hydrolysis. Finally, we synthesized two alkyne-modified peptoids (PE8 and PE9), conjugated with fluorophore and antibody, to make stable DNA origamis with imaging and cell-targeting capabilities. Our results demonstrate an approach toward functional and physiologically stable DNA origami for biomedical applications.

36 MATERIALS SCIENCE↗

Composite Solid Ion Conductor with Engineered Lithium Interface

Successful widespread commercialization of electric vehicles is contingent upon development of safe high energy density batteries capable of long cycle life. Lithium metal affords the highest theoretical capacity (3,860 mAh/g) and lowest electrochemical potential (-3.04V vs SHE), which offers the highest specific energy density of anode materials today. While Li-ion batteries are capable of delivering energy densities of 400-600 Wh/kg, the development of lithium metal batteries such as Li-S and Li-air may boost this number up to 650 and 950 Wh/kg, respectively. However, significant progress towards the passivation of lithium metal must occur before the energy density benefit can be realized. Issues with lithium dendrite formation, anode volume expansion, and continuous solid electrolyte interphase (SEI) build-up often result in significant safety concerns, high cell resistance, and poor cycle life. The intrinsic high reactivity between lithium metal with conventional lithium ion electrolytes (organic carbonate-based solvents) makes it extremely difficult to overcome these problems. In this project, Wildcat performed focused, fundamental research and development on composite polymer/ceramic electrolytes and protected lithium metal anodes to develop an all solid state lithium metal battery targeting the DOE requirements to enable commercialization. Wildcat successfully leveraged its high throughput battery platform and explored a broad composite electrolyte compositional space. Additionally, Wildcat screened large numbers of inorganic and organic coatings for lithium metal protection using in situ liquid methods and translated the best results to all solid cells. The proposed composite polymer/ceramic electrolyte and a protected lithium metal anode enabled a solid-state lithium metal battery. The ultimate targets from this effort will deliver a safe all solid-state lithium metal pouch cell with over 350 Wh/kg and over 1,000 cycles (C/3) with the cost estimate below $100/kWh. During the course of the project, we demonstrated stable cycling of 10’s of cycles with the composite SSE and our protected lithium. The work has continued after the conclusion of the DOE funding, demonstrating further improvements in catholyte composition and thinner composite solid electrolytes.

25 ENERGY STORAGE↗

Predictive Engineering of Interfaces and Cathodes for High-Performance All Solid-State Lithium-Sulfur Batteries

The primary goal of this project is to leverage data-driven methods and machine learning strategies to develop accurate multi-physics models for all-solid-state Li-S battery (ASLSB) materials that can capture electrochemical and transport phenomena over atomic to mesoscopic length/timescales. These models will be rigorously validated by synthesis and advanced characterization experiments. The team will leverage the predictive power of these models, alongside synthesis/characterization experiments and battery fabrication to address longstanding issues at the electrode/electrolyte interfaces in ASLSBs. The project’s proposed technology involves the following: (1) halide-doped solid sulfide electrolytes that can concurrently provide high Li + ion conductivity and suppress dendrite growth; (2) novel mesoporous cathode composed of super-P and carbon nanotubes co-infiltrated with sulfur and sulfide electrolyte, which hold potential to allow high sulfur loading and optimal ion/electron pathways; and (3) functionalization of sulfide electrolyte with ionic liquids to improve physical contact and minimize impedance at the cathode/electrolyte interface. Successful development of proposed predictive models (at multiple scales) will bridge this knowledge gap and will advance fundamental understanding of reaction chemistry, kinetics, charge transfer, and dendrite growth at electrified SSIs. This will enable predictive design of effective strategies to mitigate interfacial problems in ASSLSBs, including poor interfacial contact, interfacial impedance to Li + ion transport, and poor electron/ion conduction within cathodes. Ultimately, the fundamental knowledge gained will lead to development of high-performance ASSLSBs.

25 ENERGY STORAGE↗

(U) MIT Capstone Project (Final Report)

This capstone project focuses on modernizing the design development processes, production development processes, and communication between design agencies (DAs) and production agencies (PAs) to decrease the timeline from conceptual study to first production unit. To focus the scope, the researchers looked only at interactions between the DA, Lawrence Livermore National Lab (LLNL), and the PA, Kansas City National Security Campus (KCNSC). The project’s system problem statement (SPS) is: TO decrease the time from conceptual study to first production unit BY reducing the DA to-PA engineering interface complexity USING digital engineering software that centralizes product definition and information exchange protocols.

42 ENGINEERING↗