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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Correlating Elastic Properties and Molecular Organization of an Ionic Organic Nanostructure

Mechanical and structural properties of ionically self-assembled nanostructures of meso-tetra(4-sulfonatophenyl)porphyrin (TSPP) and meso-tetra(4-pyridyl)porphyrin (TPyP) are presented. This is the first time that elastic modulus of an ionic porphyrin nanostructure has been reported. X-ray photoelectron spectroscopy (XPS), UV-visible spectra, and elemental analysis all support a stoichiometric 1 : 1 TSPP to TPyP composition. Atomic force microscopy (AFM) revealed that the porphyrin nanostructure is composed of stacked ribbons about 20 nm tall, 70 nm wide, and several microns in length. High resolution transmission electron microscopy (HRTEM) images showed clear lattice fringes 1.5 ± 0.2 nm in width aligned along the length of the nanorod. Selected area electron diffraction (SAED) and powder X-ray diffraction patterns of TSPP:TPyP are consistent with an orthorhombic system and space group Imm2 with lattice parameters a ¼ 26.71 °A, b ¼ 20.16 °A, and c ¼ 8.61 °A. Crystallographic data is consistent with an arrangement of alternating face-to-face TSPP and TPyP molecules forming ordered columns along the length of the nanorods. The structural integrity of the solid is attributed to combined noncovalent interactions that include ionic, hydrogen bonding, and p–p interactions. The values of Young’s modulus obtained for the crystalline TSPP:TPyP nanorods averaged 6.5 ± 1.3 GPa. This modulus is comparable to those reported for covalently bonded flexible polymeric systems. The robust bonding character of the TSPP:TPyP nanostructures combined with their mechanical properties makes them excellent candidates for flexible optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Hybrid silicon–carbon nanostructures for broadband optical absorption

Proper design of nanomaterials for broadband light absorption is a key factor for improving the conversion efficiency of solar cells. Here we present a hybrid design of silicon–carbon nanostructures with silicon clusters coated by carbon cages, i.e. , Si m @C 2n for potential solar cell application. The optical properties of these hybrid nanostructures were calculated based on time dependent density function theory (TDDFT). The results show that the optical spectra of Si m @C 2n are very different from those of pure Si m and C 2n clusters. While the absorption spectra of pure carbon cages and Si m clusters exhibit peaks in the UV region, those of the Si m @C 2n nanostructures exhibit a significant red shift. Superposition of the optical spectra of various Si m @C 2n nanostructures forms a broad-band absorption, which extends to the visible light and infrared regions. As a result, the broadband adsorption of the assembled Si m @C 2n nanoclusters may provide a new approach for the design of high efficiency solar cell nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals

We demonstrate a new class of nanostructured topological materials that exhibit a topological quantum phase arising from nanoscale structural motifs. Based on first-principles calculations, we show that an array of bismuth nanotubes (Bi-NTs), a superlattice of Bi-NTs with periodicity in the order of tube diameter, behaves as a nanostructured two-dimensional (2D) quantum spin Hall (QSH) insulator, as confirmed from the calculated band topology and 1D helical edge states. The underpinning mechanism of the QSH phase in the Bi-NT array is revealed to be inversion of bonding–antibonding levels of molecular orbitals of constituent nanostructural elements in place of atomic-orbital band inversion in conventional QSH insulators. The quantized edge conductance of the QSH phase in a Bi-NT array can be more easily isolated from bulk contributions and their properties can be highly tuned by tube size, representing distinctive advantages of nanostructured topological phases. Our finding opens a new avenue for topological materials by extending topological phases into nanomaterials with molecular-orbital-band inversion.

Jin, Kyung-Hwan↗
DOE OSTI2018

Influence of graphene thickness and grain boundaries on MoS 2 wrinkle nanostructures

Controlling wrinkle nanostructures of two-dimensional materials is critical for optimizing the material properties and device performance. Herein, we demonstrated the in situ synthesis of large-area MoS 2 wrinkles on graphene by chemical-vapor-deposition-assisted sulfurization, and investigated the influence of graphene thickness and grain structures on the feature dimensions of MoS 2 wrinkle nanostructures. The height, width, and overall surface roughness of the MoS 2 wrinkles diminish as the number of graphene layers increases, which was further verified by determining the binding energy of graphene layers by density functional theory calculations. Furthermore, the feature dimensions of MoS 2 wrinkle nanostructures were also influenced by graphene domain boundaries because of the difference in graphene nucleation density. This may be attributed to the influence of the mechanical properties of graphene substrates on the overall feature dimensions of MoS 2 wrinkles, which are directly correlated with the interfacial adhesion energy. We believe that our findings may contribute toward the controllable synthesis of MoS 2 wrinkle nanostructures and other two-dimensional materials used for high-performance devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Defect-mediated selective hydrogenation of nitroarenes on nanostructured WS 2

Transition metal dichalcogenides (TMDs) are well known catalysts as both bulk and nanoscale materials. Two-dimensional (2-D) TMDs, which contain single- and few-layer nanosheets, are increasingly studied as catalytic materials because of their unique thickness-dependent properties and high surface areas. Here, colloidal 2H-WS 2 nanostructures are used as a model 2-D TMD system to understand how high catalytic activity and selectivity can be achieved for useful organic transformations. Free-standing, colloidal 2H-WS 2 nanostructures containing few-layer nanosheets are shown to catalyze the selective hydrogenation of a broad scope of substituted nitroarenes to their corresponding aniline derivatives in the presence of other reducible functional groups. Microscopic and computational studies reveal the important roles of sulfur vacancy-rich basal planes and tungsten-terminated edges, which are more abundant in nanostructured 2-D materials than in their bulk counterparts, in enabling the functional group selectivity. At tungsten-terminated edges and on regions of the basal planes having high concentrations of sulfur vacancies, vertical adsorption of the nitroarene is favored, thus facilitating hydrogen transfer exclusively to the nitro group due to geometric effects. At lower sulfur vacancy concentrations on the basal planes, parallel adsorption of the nitroarene is favored, and the nitro group is selectively hydrogenated due to a lower kinetic barrier. These mechanistic insights reveal how the various defect structures and configurations on 2-D TMD nanostructures facilitate functional group selectivity through distinct mechanisms that depend upon the adsorption geometry, which may have important implications for the design of new and enhanced 2-D catalytic materials across a potentially broad scope of reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Photo-driven autonomous hydrogen generation system based on hierarchically shelled ZnO nanostructures

A quantum dot semiconductor sensitized hierarchically shelled one-dimensional ZnO nanostructure has been applied as a quasi-artificial leaf for hydrogen generation. The optimized ZnO nanostructure consists of one dimensional nanowire as a core and two-dimensional nanosheet on the nanowire surface. Furthermore, the quantum dot semiconductors deposited on the ZnO nanostructures provide visible light harvesting properties. To realize the artificial leaf, we applied the ZnO based nanostructure as a photoelectrode with non-wired Z-scheme system. The demonstrated un-assisted photoelectrochemical system showed the hydrogen generation properties under 1 sun condition irradiation. In addition, the quantum dot modified photoelectrode showed 2 mA/cm{sup 2} current density at the un-assisted condition.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nanostructure surface patterning of GaN thin films and application to AlGaN/AlN multiple quantum wells: A way towards light extraction efficiency enhancement of III-nitride based light emitting diodes

Enhanced light extraction efficiency was demonstrated on nanostructure patterned GaN and AlGaN/AlN Multiple-Quantum-Well (MQW) structures using mass production techniques including natural lithography and interference lithography with feature size as small as 100 nm. Periodic nanostructures showed higher light extraction efficiency and modified emission profile compared to non-periodic structures based on integral reflection and angular-resolved transmission measurement. Light extraction mechanism of macroscopic and microscopic nanopatterning is discussed, and the advantage of using periodic nanostructure patterning is provided. An enhanced photoluminescence emission intensity was observed on nanostructure patterned AlGaN/AlN MQW compared to as-grown structure, demonstrating a large-scale and mass-producible pathway to higher light extraction efficiency in deep-ultra-violet light-emitting diodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Three-dimensional nanostructures on Ge/Si(100) wetting layers: Hillocks and pre-quantum dots

The annealing of sub-critical Ge wetting layers (WL < 3.5 ML) initiates the formation of 3D nanostructures, whose shape and orientation is determined by the WL thickness and thus directly related to the strain energy. The emergence of these nanostructures, hillocks and pre-quantum dots, is studied by scanning tunneling microscopy. A wetting layer deposited at 350 °C is initially rough on the nanometer length-scale and undergoes a progressive transformation and smoothening during annealing at T < 460 °C when vacancy lines and the 2xn reconstruction are observed. The metastable Ge WL then collapses to form 3D nanostructures whose morphology is controlled by the WL thickness: first, the hillocks, with a wedding cake-type structure where the step edges run parallel to the 〈110〉 direction, are formed from thin wetting layers, while {105}-faceted structures, called pre-quantum dots (p-QDs), are formed from thicker layers. The wetting layer thickness and thus the misfit strain energy controls the type of structure. The crossover thickness between the hillock and p-QDs regime is between 1.6 and 2.1 ML. The hillocks have larger lateral dimensions and volumes than p-QDs, and the p-QDs are exceptionally small quantum dots with a lower limit of 10 nm in width. Our work opens a new pathway to the control of nanostructure morphology and size in the elastically strained Ge/Si system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or number of atoms in one of a pair of identical nanostructures? To answer this question, we treat each nanostructure properly as a whole object, not as a collection of atoms. Our calculations start from an accurate static dipole polarizability for each considered nanostructure, and an accurate equilibrium center-to-center distance for the pair (the latter from experiment, or from the vdW-DF-cx functional). We consider the competition in each term $-C_{2k}/d^{2k}$ ($k=3, 4, 5$) of the long-range vdW series for the interaction energy, between the size dependence of the vdW coefficient $C_{2k}$ and that of the $2k$-th power of the center-to-center distance $d$. The damping of these vdW terms can be negligible, but in any case it does not affect the size dependence for a given term in the absence of non-vdW binding. To our surprise, the vdW energy can be size-independent for quasi-spherical nanoclusters bound to one another by vdW interaction, even with strong nonadditivity of the vdW coefficient, as demonstrated for fullerenes. We also show that, for low-dimensional systems, the vdW interaction yields the strongest size-dependence, in stark contrast to that of fullerenes. We illustrate this with parallel planar polycyclic aromatic hydrocarbons. Other cases are between, as shown by sodium clusters.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Quantum efficiency enhancement in simulated nanostructured negative electron affinity GaAs photocathodes

We report nanostructured negative electron affinity GaAs photocathodes for a polarized electron source are studied using finite difference time domain optical simulation. The structures studied are nanosquare columns, truncated nanocones, and truncated nanopyramids. Mie-type resonances in the 700–800 nm waveband, suitable for generation of polarized electrons, are identified. At resonance wavelengths, the nanostructures can absorb up to 99% of the incident light. For nanosquare columns and truncated nanocones, the maximum quantum efficiency (QE) at 780 nm obtained from simulation is 27%, whereas for simulated nanopyramids, the QE is ~21%. The high photocathode quantum efficiency is due to the shift of Mie resonance toward the longer wavelength, leading to increased light absorption. The field profile distribution shows the excitation of dipole and quadrupole modes within the nanostructures at resonant frequencies. This leads to enhanced photoabsorption and photoelectron generation closer to emission surfaces than for a flat photocathode. The enhanced photoabsorption and reduced electron transport distance for the nanostructured photocathode enhance its QE compared to that for the flat surface wafer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Domain morphology, boundaries, and topological defects in biophotonic gyroid nanostructures of butterfly wing scales

Many organisms in nature have evolved sophisticated cellular mechanisms to produce photonic nanostructures and, in recent years, diverse crystalline symmetries have been identified and related to macroscopic optical properties. However, because we know little about the distributions of domain sizes, the orientations of photonic crystals, and the nature of defects in these structures, we are unable to make the connection between the nanostructure and its development and functionality. We report on nondestructive studies of the morphology of chitinous photonic crystals in butterfly wing scales. Using spatially and angularly resolved x-ray diffraction, we find that the domains are highly oriented with respect to the whole scale, indicating growth from scale boundaries. X-ray coherent diffractive imaging reveals two types of crystalline domain interfaces: abrupt changes between domains emerging from distinct nucleation sites and smooth transitions with edge dislocations presumably resulting from internal stresses during nanostructure development. Our study of the scale structure reveals new aspects of photonic crystal growth in butterfly wings and shows their similarity to block copolymer materials. It opens new avenues to exploration of fundamental processes underlying the growth of biological photonic nanostructures in a variety of species.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evoking ordered vacancies in metallic nanostructures toward a vacated Barlow packing for high-performance hydrogen evolution

Metallic nanostructures are commonly densely packed into a few packing variants with slightly different atomic packing factors. The structural aspects and physicochemical properties related with the vacancies in such nanostructures are rarely explored because of lack of an effective way to control the introduction of vacancy sites. Highly voided metallic nanostructures with ordered vacancies are however energetically high lying and very difficult to synthesize. Here, we report a chemical method for synthesis of hierarchical Rh nanostructures (Rh NSs) composed of ultrathin nanosheets, composed of hexagonal close-packed structure embedded with nanodomains that adopt a vacated Barlow packing with ordered vacancies. The obtained Rh NSs exhibit remarkably enhanced electrocatalytic activity and stability toward the hydrogen evolution reaction (HER) in alkaline media. Theoretical calculations reveal that the exceptional electrocatalytic performance of Rh NSs originates from their unique vacancy structures, which facilitate the adsorption and dissociation of H 2 O in the HER.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Carrier transport in layered semiconductor (p-GaSe)-ferroelectric (KNO{sub 3}) composite nanostructures

The current-voltage characteristics and frequency dependences of the impedance of composite nanostructures fabricated on the basis of layered anisotropic semiconductor p-GaSe and ferroelectric KNO{sub 3} are studied. Multilayer nanostructures were obtained by introducing nanoscale pyramidal ferroelectric inclusions into a layered GaSe matrix. Hysteresis phenomena in current-voltage characteristics and abrupt changes in the conductance and capacitance in frequency dependences of the impedance are detected. These phenomena are associated with the collective effect of electric polarization switching in nanoscale 3D ferroelectric inclusions in the layered matrix, features of its local deformation, and polytype phase transitions in this matrix. X-ray, atomic-force microscopy, and impedance studies in a low (B < 400 mT) magnetic field show that the electrical characteristics of nanostructures are associated with the Maxwell-Wagner effect in nanostructures, the formation of quantum wells in GaSe during deformation of crystals in the region of nanoscale inclusion localization, and carrier tunneling in the structures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Impacts of advanced diesel combustion operation on soot nanostructure and reactivity

Advanced diesel combustion, accomplished via a single pulse fuel injection and high levels of exhaust gas recirculation, is shown to be a path to reduce oxides of nitrogen and particulate matter simultaneously. This is well established in the literature. Less established is how well such dilute combustion processes influence soot formation and affect soot that is emitted from diesel engines under such combustion modes. This work focuses on characterization of the nanostructure and oxidative reactivity of soot generated by a light-duty turbodiesel engine operating under a dilute, low-temperature combustion process referred to as high-efficiency clean combustion. The high-efficiency clean combustion soot samples are shown to have a fullerenic nanostructure, characterized by high levels of tortuosity of the fringe layers as seen in transmission electron micrograph images and as quantified using an image processing algorithm. Thermogravimetric analysis of the high-efficiency clean combustion soot samples shows that they have higher rates of oxidation than soot samples from a conventional diesel combustion mode. The linkage between the nanostructure of the high-efficiency clean combustion soot samples and their oxidative reactivity reinforces and supports the structure–property relationship for soot that greater curvature on the soot nanostructure leads to significant increases in oxidative reactivity.

Yehliu, Kuen↗
DOE OSTI2010

Key Physical Mechanisms in Nanostructured Solar Cells

The objective of the project was to study both theoretically and experimentally the excitation, recombination and transport properties required for nanostructured solar cells to deliver energy conversion efficiencies well in excess of conventional limits. These objectives were met by concentrating on three key areas, namely, investigation of physical mechanisms present in nanostructured solar cells, characterization of loss mechanisms in nanostructured solar cells and determining the properties required of nanostructured solar cells in order to achieve high efficiency and the design implications.

14 SOLAR ENERGY↗
DOE OSTI2013

Nanostructure Patterning Under Energetic Particle Beam Irradiation

Energetic ion bombardment can lead to the development of complex and diverse nanostructures on or beneath the material surface through induced self-organization processes. These self-organized structures have received particular interest recently as promising candidates as simple, inexpensive, and large area patterns, whose optical, electronic and magnetic properties are different from those in the bulk materials. Compared to the low mass efficiency production rate of lithographic methods, these self-organized approaches display new routes for the fabrication of nanostructures over large areas in a short processing time at the nanoscale, beyond the limits of lithography. Although it is believed that surface nanostructure formation is based on the morphological instability of the sputtered surface, driven by a kinetic balance between roughening and smoothing actions, the fundamental mechanisms and experimental conditions for the formation of these nanostructures has still not been well established, the formation of the 3-D naopatterns beneath the irradiated surface especially needs more exploration.

42 ENGINEERING↗
DOE OSTI2014

The 2013 Clusters, Nanocrystals & Nanostructures Gordon Research Conference/Gordon Research Seminar

The fundamental properties of small particles and their potential for groundbreaking applications are among the most exciting areas of study in modern physics, chemistry, and materials science. The Clusters, Nanocrystals & Nanostructures Gordon ResearchConference and Gordon Research Seminar synthesize contributions from these inter-related fields that reflect the pivotal role of nano-particles at the interface between these disciplines. Size-dependent optical, electronic, magnetic and catalytic properties offer prospects for applications in many fields, and possible solutions for many of the grand challenges facing energy generation, consumption, delivery, and storage in the 21st century. The goal of the 2013 Clusters, Nanocrystals & Nanostructures Gordon Research Conference and Gordon Research Seminar is to continue the historical interdisciplinary tradition of this series and discuss the most recent advances, basic scientific questions, and emerging applications of clusters, nanocrystals, and nanostructures. The Clusters, Nanocrystals & Nanostructures GRC/GRS traditionally brings together the leading scientific groups that have made significant recent advances in one or more fundamental nanoscience or nanotechnology areas. Broad interests of the DOE BES and Solar Photochemistry Program addressed by this meeting include the areas of solar energy to fuels conversion, new photovoltaic systems, fundamental characterization of nanomaterials, magnetism, catalysis, and quantum physics. The vast majority of speakers and attendees will address either directly the topic of nanotechnology for photoinduced charge transfer, charge transport, and catalysis, or will have made significant contributions to related areas that will impact these fields indirectly. These topics have direct relevance to the mission of the DOE BES since it is this cutting-edge basic science that underpins our energy future.

13 HYDRO ENERGY↗
DOE OSTI2013

Hierarchically nanostructured materials for sustainable environmental applications

This review presents a comprehensive overview of the hierarchical nanostructured materials with either geometry or composition complexity in environmental applications. The hierarchical nanostructures offer advantages of high surface area, synergistic interactions, and multiple functionalities toward water remediation, biosensing, environmental gas sensing and monitoring as well as catalytic gas treatment. Recent advances in synthetic strategies for various hierarchical morphologies such as hollow spheres and urchin-shaped architectures have been reviewed. In addition to the chemical synthesis, the physical mechanisms associated with the materials design and device fabrication have been discussed for each specific application. The development and application of hierarchical complex perovskite oxide nanostructures have also been introduced in photocatalytic water remediation, gas sensing, and catalytic converter. Hierarchical nanostructures will open up many possibilities for materials design and device fabrication in environmental chemistry and technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗