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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Graphene-Based Quantum Hall Interferometer with Self-Aligned Side Gates

The vanishing band gap of graphene has long presented challenges for fabricating high-quality quantum point contacts (QPCs)–the partially transparent p-n interfaces introduced by conventional split-gates tend to short the QPC. This complication has hindered the fabrication of graphene quantum Hall Fabry-P'erot interferometers, until recent advances have allowed split-gate QPCs to operate utilizing the highly resistive ν = 0 state. Here, we present a simple recipe to fabricate QPCs by etching a narrow trench in the graphene sheet to separate the conducting channel from self-aligned graphene side gates. Finally, we demonstrate operation of the individual QPCs in the quantum Hall regime, and further utilize these QPCs to create and study a quantum Hall interferometer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Aligned Conjugated Polymer Nanofiber Networks in an Elastomer Matrix for High-Performance Printed Stretchable Electronics

Conjugated polymer films are promising in wearable X-ray detection. However, achieving optimal film microstructure possessing good electrical and detection performance under large deformation via scalable printing remains challenging. Herein, we report bar-coated high-performance stretchable films based on a conjugated polymer P(TDPP-Se) and elastomer SEBS blend by optimizing the solution-processing conditions. The moderate preaggregation in solution and prolonged growth dynamics from a solvent mixture with limited dissolving capacity is critical to forming aligned P(TDPP-Se) chains/crystalline nanofibers in the SEBS phase with enhanced π–π stacking for charge transport and stress dissipation. The film shows a large elongation at break of >400% and high mobilities of 5.29 cm 2 V –1 s –1 at 0% strain and 1.66 cm 2 V –1 s –1 over 500 stretch–release cycles at 50% strain, enabling good X-ray imaging with a high sensitivity of 1501.52 μC Gy air –1 cm –2 . Finally, our work provides a morphology control strategy toward high-performance conjugated polymer film-based stretchable electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantum Dot Light-Emitting Devices: Beyond Alignment of Energy Levels

Multinary semiconductor nanoparticles such as CuInS 2 , AgInS 2 , and the corresponding alloys with ZnS hold promise for designing future quantum dot light-emitting devices (QLED). The QLED architectures require matching of energy levels between the different electron and hole transport layers. In addition to energy level alignment, conductivity and charge transfer interactions within these layers determine the overall efficiency of QLED. By employing CuInS 2 -ZnS QDs we succeeded in fabricating red-emitting QLED using two different hole-transporting materials, polyvinylcarbazole and poly(4- butylphenyldiphenylamine). Despite the similarity of the HOMO-LUMO energy levels of these two hole transport materials, the QLED devices exhibit distinctly different voltage dependence. The difference in onset voltage and excited state interactions shows the complexity involved in selecting the hole transport materials for display devices.

quantum dots, LED, light-emitting devices, hole-tr↗
DOE OSTI2017

Vertically Aligned MoS 2 /Mo 2 C hybrid Nanosheets Grown on Carbon Paper for Efficient Electrocatalytic Hydrogen Evolution

Maximizing and creating active sites has been a broad strategy to increase the performance of a catalyst. Because of the high electrocatalytic hydrogen evolution reactivity (HER) of ultrafine Mo 2 C nanocrystals and edges of two-dimensional MoS 2 , an electrode with a synergistic integration of these two nanomaterials is expected to show a better HER performance. In this work we report this hybrid nanostructure of vertically aligned MoS 2 /Mo 2 C nanosheets on conductive carbon paper. It was revealed that the original structure of MoS 2 nanosheets remains intact after the carburization, but the surfaces are incorporated with either Mo 2 C nanodomains or a heteroatomic mixture of S and C. The hybrid catalyst exhibits a much lower HER overpotential in comparison to those of the corresponding Mo 2 C and MoS 2 alone. Its high activity is congruent with DFT calculations, which show that multiple S and C coordinated Mo sites with near zero Gibbs free energy of hydrogen adsorption exist. Hence, the low overpotential of this binder-free hybrid catalyst is a result of active sites of Mo–S–C and highly dispersed Mo 2 C nanodomains on the original edges and basal planes of MoS 2 . Our prediction and realization of active HER sites with this hybrid two-dimensional nanostructure opens up a route toward the development of more active HER catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advanced Polymer Characterization: Modular Operations for Spectral Alignment by Iterative Compression (MOSAIC)

Matrix-assisted laser desorption/ionization (MALDI) mass spectrometry encodes structural information across diverse homo- and copolymer ensembles, yet decrypting these spectra requires a systematic analytical approach. We introduce Modular Operations for Spectral Alignment by Iterative Compression (MOSAIC)─a general cipher algorithm that applies modular arithmetic to filter monomer-derived mass contributions and cluster MALDI peaks by nonconstitutional repeating units (non-CRUs). MOSAIC performs sequential modular operations using monomer mass differences as base units to compress complex spectral data, revealing end-group distributions and comonomer incorporation. As a demonstration, we applied MOSAIC to five copolymers formed by two different polymerization mechanisms. Furthermore, the resulting remainder–mass plots clearly resolve polymer homologs with distinct non-CRUs into visually apparent clusters, enabling intuitive assignment of mass spectral features.

Wang, Hanlin M. [University of Illinois at Urbana−↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
DOE OSTI2011

Effects of ligand monolayers on catalytic nickel nanoparticles for synthesizing vertically aligned carbon nanofibers

Vertically aligned carbon nanofibers (VACNFs) were synthesized using ligand-stabilized Ni nanoparticle (NP) catalysts and plasmaenhanced chemical vapor deposition. Using chemically synthesized Ni NPs enables facile preparation of VACNF arrays with monodisperse diameters below the size limit of thin film lithography. During pregrowth heating, the ligands catalytically convert into graphitic shells that prevent the catalyst NPs from agglomerating and coalescing, resulting in a monodisperse VACNF size distribution. In comparison, significant agglomeration occurs when the ligands are removed before VACNF growth, giving a broad distribution of VACNF sizes. The ligand shells are also promising for patterning the NPs and synthesizing complex VACNF arrays.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)

Knowledge of the frontier levels’ alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O photocatalysis on TiO2(110). Although H2O on rutile TiO2(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H2O occupied levels is still lacking. For experiment, this is due to the H2O levels being obscured by hybridization with TiO2(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H2O–TiO2(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G0W0, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H2O on TiO2(110). We perform this separation as a function of H2O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO2(110) surface, the H2O 3a1 and 1b1 levels are broadened into several peaks between 5 and 1 eV below the TiO2(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H2O adsorbed intact and dissociated on stoichiometric TiO2(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H2O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QPGW (scQPGW1) to obtain the ionization potential of the H2O–TiO2(110) interface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Synthesis, Alignment, and Magnetic Properties of Monodisperse Nickel Nanocubes

This Communication describes the synthesis of highly monodispersed 12 nm nickel nanocubes. The cubic shape was achieved by using trioctylphosphine and hexadecylamine surfactants under a reducing hydrogen atmosphere to favor thermodynamic growth and the stabilization of {100} facets. Varying the metal precursor to trioctylphosphine ratio was found to alter the nanoparticle size and shape from 5 nm spherical nanoparticles to 12 nm nanocubes. High-resolution transmission electron microscopy showed that the nanocubes are protected from further oxidation by a 1 nm NiO shell. Synchrotron-based X-ray diffraction techniques showed the nickel nanocubes order into [100] aligned arrays. Magnetic studies showed the nickel nanocubes have over 4 times enhancement in magnetic saturation compared to spherical superparamagnetic nickel nanoparticles.

CHEM↗
DOE OSTI2020

Improving Energy Transfer within Metal–Organic Frameworks by Aligning Linker Transition Dipoles along the Framework Axis

Crystalline metal-organic frameworks (MOFs) can assemble chromophoric molecules into a wide range of spatial arrangements, which are controlled by the MOF topology. Like natural light-harvesting complexes (LHCs), the precise arrangement modulates interchromophoric interactions, in turn determining excitonic behavior and migration dynamics. To unveil the key factors that control efficient exciton displacements within MOFs, we first developed linkers with low electronic symmetry (as defined by large transition dipoles) and then assembled them into MOFs. These linkers possess extended conjugation along one molecular axis, engendering low optical bandgaps and improved oscillator strength for their lowest-energy transition (S 0 → S 1 ). This enhances absorption-emission spectral overlap and boosts the efficiency of Forster resonance energy transfer, which was observed experimentally by a sizable decrease in emission quantum yield (QY), accompanied by a faster population decay profile. We find that MOFs that orient these elongated linkers along their asymmetric pore channel, e.g., the hexagonal pores in an xly network, manifested >50% decrease in their emission QY with faster decay profiles relative to their corresponding solution dissolved linkers. This is due to an efficient migration of photogenerated excitons at the crystallite peripheral sites to internal sites, which was facilitated by polarized absorption-emission overlap among the parallelly aligned linkers. In contrast, symmetric MOFs, such as those with sqc-a topological net, orient elongated linkers along two perpendicular crystal axes, which hinders efficient exciton migration. This study underscores that MOFs are promising to develop artificial LHCs, but that to achieve an efficient exciton displacement, appropriate topology-guided assembly is required to fully realize the true potential of linkers with low electronic symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spatially Aligned Binary Single-Site Catalyst on Defective SiO 2 for Cascading Reactions

Capitalizing on the success of single-atom catalysts (SACs), dual-atom catalysts (DACs) have emerged as a new frontier in heterogeneous catalysis. However, most SACs and DACs studies seek to uniformly distribute the catalytic sites on the support material, which can hinder their effectiveness in intricate multistep cascading reactions. Particularly, it is a grand challenge to precisely control the spatial distribution of two different single sites forming binary sites so that reactants and intermediates contact the catalytic sites in the exact sequence required by the reaction steps. Here, in this work, we report a new type of binary single-site catalyst, Cu 1 –Zr 1 @SiO 2 , with Cu 1 and Zr 1 sites spatially aligned with the reaction sequence of the cascade reactions. The catalyst is synthesized by a modified reverse microemulsion approach, with single Cu sites anchored by nonbridging oxygen hole centers, which were induced by doping single Zr sites into SiO 2 . Low-energy ion scattering spectroscopy (LEIS) reveals that the outermost surface of the catalyst contains only Cu single sites, while the Zr sites are dispersed in the bulk. The catalytic performance is demonstrated in ethanol conversion to butenes, a model cascade reaction which includes ethanol dehydrogenation and aldol condensation steps. The precisely spatially controlled binary sites enable ethanol to first undergo dehydrogenation to acetaldehyde on Cu sites, followed by aldol condensation of acetaldehyde on Zr sites. As a result, C 3+ olefins selectivity as high as 77.0% (56.0% selectivity of butenes) is achieved by suppressing ethylene formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Crossover From Spin-Flop Coupling to Collinear Spin Alignment in Antiferromagnetic/Ferromagnetic Nanostructures

The technologically important exchange coupling in antiferromagnetic/ferromagnetic bilayers is investigated for embedded nanostructures defined in a LaFeO3/La0.7Sr0.3MnO3 bilayer. Exploiting the element specificity of soft x-ray spectromicroscopy, we selectively probe the magnetic order in the two layers. A transition from perpendicular to parallel spin alignment is observed for these nanostructures, dependent on size and crystalline orientation. The results show that shape-induced anisotropy in the antiferromagnet can override the interface exchange coupling in spin-flop coupled nanostructures.

Folven, Eric↗
DOE OSTI2014

Dendrite-Free Lithium Deposition with Self-Aligned Nanorod Structure

Suppressing lithium (Li) dendrite growth is one of the most critical challenges for the development of Li metal batteries. We recently proposed a novel self-healing electrostatic shield (SHES) mechanism which can fundamentally change the Li deposition behavior and lead to the growth of dendrite-free Li films. Here, we report for the first time that the as-deposited dendrite-free Li films grown with assistance of SHES additive are actually composed of highly-aligned and compacted Li nanorods with hemispherical tips. Both surface and cross sectional morphology evolution of the Li films during repeated Li deposition/stripping processes were systematically investigated. A new model has been established to explain the formation and evolution of the Li nanorods. A fundamental understanding on the internal structure and evolution of Li metal films may lead to new approaches to stabilize the long term cycling stability of Li metal anode.

Dendrite-free↗
DOE OSTI2014

PbS Nanoparticles Capped with Tetrathiafulvalenetetracarboxylate: Utilizing Energy Level Alignment for Efficient Carrier Transport

We manufacture a field-effect transistor by covalently functionalizing PbS nanoparticles with tetrathiafulvalenetetracarboxylate. Following experimental results from cyclic voltammetry and ambient-pressure X-ray photoelectron spectroscopy, we postulate a near-resonant alignment of the PbS 1S h state and the organic HOMO, which is confirmed by atomistic calculations. Considering the large width of interparticle spacing, we observe an abnormally high field-effect hole mobility, which we attribute to the postulated resonance. In opposition to nanoparticle devices coupled through common short-chained ligands, our system maintains a large degree of macroscopic order as revealed by X-ray scattering. This provides a contrasting approach to the design of hybrid organic-inorganic nanomaterials, circumvents the problem of phase segregation, and holds for versatile ways to design ordered, coupled nanoparticle thin films.

field-effect transistors↗
DOE OSTI2015

Imaging an aligned polyatomic molecule with laser-induced electron diffraction

Laser-induced electron diffraction is an evolving tabletop method that aims to image ultrafast structural changes in gas-phase polyatomic molecules with sub-Ångstro¨m spatial and femtosecond temporal resolutions. Here we demonstrate the retrieval of multiple bond lengths from a polyatomic molecule by simultaneously measuring the C–C and C–H bond lengths in aligned acetylene. Our approach takes the method beyond the hitherto achieved imaging of simple diatomic molecules and is based on the combination of a 160 kHz mid-infrared few-cycle laser source with full three-dimensional electron–ion coincidence detection. Our technique provides an accessible and robust route towards imaging ultrafast processes in complex gas-phase molecules with atto- to femto-second temporal resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Determination of band alignment in the single-layer MoS 2 /WSe 2 heterojunction

The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. We determine a type-II alignment between MoS 2 and WSe 2 with a valence band offset value of 0.83 eV and a conduction band offset of 0.76 eV. First-principles calculations show that in this heterostructure with dissimilar chalcogen atoms, the electronic structures of WSe 2 and MoS 2 are well retained in their respective layers due to a weak interlayer coupling. Moreover, a valence band offset of 0.94 eV is obtained from density functional theory, consistent with the experimental determination.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rapid water disinfection using vertically aligned MoS 2 nanofilms and visible light

Here, solar energy is readily available in most climates and can be used for water purification. However, solar disinfection of drinking water (SODIS) mostly relies on ultraviolet light, which represents only 4% of total solar energy, and this leads to slow treatment speed. The development of new materials that can harvest visible light for water disinfection, and speed up solar water purification, is therefore highly desirable. Here, we show that few-layered vertically aligned MoS 2 (FLV-MoS 2 ) films can be used to harvest the whole spectrum of visible light (~ 50% of solar energy) and achieve highly efficient water disinfection. The bandgap of MoS 2 was increased from 1.3 eV to 1.55 eV by decreasing the domain size, which allowed the FLV-MoS 2 to generate reactive oxygen species (ROS) for bacterial inactivation in water. The FLV-MoS 2 showed ~15 times better log inactivation efficiency of indicator bacteria compared to bulk MoS 2 , and much faster inactivation of bacteria under both visible light and sunlight illumination compared to widely used TiO 2 . Moreover, by using a 5 nm copper film on top of the FLV-MoS 2 as a catalyst to facilitate electron-hole pair separation and promote the generation of ROS, the disinfection rate was further increased 6 fold. With our approach, we achieved water disinfection of >99.999% inactivation of bacteria in 20 minutes with a small amount of material (1.6 mg/L) under simulated visible light.

14 SOLAR ENERGY↗
DOE OSTI2026

Self-aligned heterogeneous quantum photonic integration

Integrated quantum photonics holds significant promise for scalable photonic quantum information processing, quantum repeaters, and quantum networks, but its development is hindered by the mismatch between materials hosting high-quality quantum emitters and those compatible with mature photonic technologies. Heterogeneous integration offers a potential solution to this challenge, yet practical implementations have been limited by inevitable insertion losses at material interfaces. Here, we present a self-aligned heterogeneous quantum photonic integration approach that enables near-unity coupling efficiency at the interface. To showcase our approach, we demonstrate Purcell enhancement of a silicon vacancy (SiV) center in diamond induced by a heterogeneous photonic crystal cavity defined by titanium dioxide (TiO 2 ), as well as optical spin control and readout via a TiO 2 photonic circuit. We further show that, when combined with inverse photonic design, our approach enables efficient and broadband collection of single photons from a color center into a heterogeneous waveguide. Our approach is not restricted to SiV centers or TiO 2 ; it has the potential to be broadly applied to integrate diverse solid-state quantum emitters with thin-film photonic devices where conformal deposition is possible. Together, these results establish a practical route to scalable quantum photonic integrated circuits that combine high-quality quantum emitters with technologically mature photonic platforms.

36 MATERIALS SCIENCE↗