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At least 1,279 records · Page 71

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗

Heteroleptic cyclometalated Ir(III) complexes with charge transporting groups: A theoretical study

Efficient and stable high energy organic light emitting devices (OLEDs) are a vital component of new generation general illumination solutions. However, large charge imbalances in the emissive layer of OLEDs lead to charge accumulation and subsequent side reactions which lowers the device efficiency and dramatically shortens operational lifetime. Radical changes in the way emitter materials are designed are needed to address this problem. Conventional approaches have only focused on color tuning; however, multi-functional emitter materials are needed to assist the transport of charge in the emissive layer. We propose to design and synthesize new organometallic iridium phosphorescent materials with bipolar charge transport properties to be used in high energy OLEDs and white light configurations

Organic light emitting devices, rational design, o↗

Satellite Enveloped with STITCHED Engineering Sensors for Detection of Approaching Objects

Today as well as tomorrows spaceborne assets impact almost all areas of national and nuclear security. Spaceborne assets can not only collect and disseminate valuable data, well beyond just the visual, but also track terrestrial-based mobile assets in real-time, and active spaceborne platforms potentially pose serious risk to vulnerable earth-based systems and infrastructures. The capability to defend national spaceborne assets from attack/interference is critical for security interests. This effort supports this mission through the cost-effective preeminent detection of approaching threats to our nation’s vital resources, in order to help secure and trust these high-value assets against the threats of tomorrow. This project develops novel fabrication techniques for conformal, low-profile and lightweight leakywave antenna (LWA) detection/imaging systems, which fuses technical embroidery (TE) and laser ablation (LA) processes with LWA design. Technical embroidery is an emerging field in additive textile manufacturing where flexible materials and functionalized fabrics are created for a wide variety of uses and purposes, while laser ablation is the process of removing material from a solid surface by irradiating it with a laser beam. Here, thin, conformal antenna designs are designed, modeled and fabricated using both TE and LA, to create lightweight, flexible and conformal object detection and imaging radars. This novel development ensures our nation’s ability to field advanced lightweight and conformal technologies to protect spaceborne assets.

42 ENGINEERING↗

Kernel principal component analysis for stochastic input model generation

Highlights: {yields} KPCA is used to construct a reduced order stochastic model of permeability. {yields} A new approach is proposed to solve the pre-image problem in KPCA. {yields} Polynomial chaos is used to provide a parametric stochastic input model. {yields} Flow in porous media with channelized permeability is considered. - Abstract: Stochastic analysis of random heterogeneous media provides useful information only if realistic input models of the material property variations are used. These input models are often constructed from a set of experimental samples of the underlying random field. To this end, the Karhunen-Loeve (K-L) expansion, also known as principal component analysis (PCA), is the most popular model reduction method due to its uniform mean-square convergence. However, it only projects the samples onto an optimal linear subspace, which results in an unreasonable representation of the original data if they are non-linearly related to each other. In other words, it only preserves the first-order (mean) and second-order statistics (covariance) of a random field, which is insufficient for reproducing complex structures. This paper applies kernel principal component analysis (KPCA) to construct a reduced-order stochastic input model for the material property variation in heterogeneous media. KPCA can be considered as a nonlinear version of PCA. Through use of kernel functions, KPCA further enables the preservation of higher-order statistics of the random field, instead of just two-point statistics as in the standard Karhunen-Loeve (K-L) expansion. Thus, this method can model non-Gaussian, non-stationary random fields. In this work, we also propose a new approach to solve the pre-image problem involved in KPCA. In addition, polynomial chaos (PC) expansion is used to represent the random coefficients in KPCA which provides a parametric stochastic input model. Thus, realizations, which are statistically consistent with the experimental data, can be generated in an efficient way. We showcase the methodology by constructing a low-dimensional stochastic input model to represent channelized permeability in porous media.

97 MATHEMATICS AND COMPUTING↗

Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3

Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-x K x FeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deposit geometry and oxygen concentration spatial variations due to composition change in printed functionally graded components

Functionally graded materials (FGMs) with site specific chemical composition are commonly manufactured by directed energy deposition (DED). Although previous work fabricated an FGM with a compositional variation between a ferritic and austenitic alloy, difficulties arose due to variations in deposit shape with composition change. This problem also occurs for FGMs in literature; however, unlike other cases, the thermophysical properties of these two alloys were similar throughout the build. Here, we investigate the role of chemical composition and surface-active elements on deposit geometry during the manufacture of FGMs by laser DED. Single-track experiments for the relevant FGM compositions are analyzed with results from a well-tested, three-dimensional, transient numerical heat transfer and fluid flow model and thermodynamic calculations. Experiments showed deposit shape varied as a function of composition for constant laser power and scan speed. Thermodynamic analysis indicated that the oxygen solubility in the fusion zone varied significantly for each composition used for the FGM. Numerical modeling revealed that the change in fluid flow caused by Marangoni convection due to dissolved oxygen in the fusion zone were mainly responsible for the changes in deposit shape observed in experiments. Finally, because oxygen can be introduced into the fusion zone through the feedstock as well as the surrounding atmosphere, these findings elucidate a previously unconsidered aspect of process control during DED fabrication of FGMs.

36 MATERIALS SCIENCE↗

Surface-Functionalized Silicon Nanoparticles as Anode Material for Lithium-Ion Battery

An epoxy group was successfully attached to the surface of silicon nanoparticle (SiNPs) via a silanization reaction between silanol-enriched SiNPs and functional silanes. The epoxy-functionalized SiNPs showed a much improved cell performance compared with the pristine SiNPs because of the increased stability with electrolyte and the formation of a covalent bond between the epoxy group and the polyacrylic acid binder. Furthermore, the anode laminate made from epoxy- SiNPs showed much enhanced adhesion strength. Post-test analysis shed light on how the epoxy-functional group affects the physical and electrochemical properties of the SiNP anode.

25 ENERGY STORAGE↗

Synthesis and characterization of lignin-based carbon materials with tunable microstructure

Lignin-based carbons can be used as a low-cost alternative to graphite and petroleum-based carbons enabling the production of sustainable, functional carbon materials for various applications. The microstructure development of these carbons can be controlled through chemical modification of the lignin precursor and choice of carbonization parameters. In this work, microstructured carbon materials are synthesized from lignin using a combination of chemical modification and carbon fiber processing techniques. Lignin is modified by incorporating different ester groups which results in a precursor highly compatible with melt processing using the fiber extrusion technique and conversion into microstructured carbons by oxidative stabilization and subsequent carbonization. Furthermore, the impact of esterifications on precursor chemistry and carbonizations is investigated. A nuclear magnetic resonance study of modified lignins shows characteristic spectral changes as a result of esterifications. Ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry shows the modification process does not affect the polymeric character of the lignin backbone. Esterifications result in moderate shifts in O:C and H:C ratios. Thermogravimetric analysis of lignins reveals distinct differences in mass loss trends during oxidations and carbonizations.

anode↗

Highly efficient and selective pressure-assisted photon-induced polymerization of styrene

The polymerization process of condensed styrene to produce polystyrene as an industrially important polymeric material was investigated using a novel approach by combining external compression with ultraviolet radiation. The reaction evolution was monitored as a function of time and the reaction products were characterized by in situ Fourier transform infrared spectroscopy. By optimizing the loading pressures, we observed highly efficient and selective production of polystyrene of different tacticities. Specifically, at relatively low loading pressures, infrared spectra suggest that styrene monomers transform to amorphous atactic polystyrene (APS) with minor crystalline isotactic polystyrene. In contrast, APS was found to be the sole product when polymerization occurs at relatively higher loading pressures. The time-dependent reaction profiles allow the examination of the polymerization kinetics by analyzing the rate constant and activation volume as a function of pressure. As a result, an optimized pressure condition, which allows a barrierless reaction to proceed, was identified and attributed to the very desirable reaction yield and kinetics. Finally, the photoinitiated reaction mechanism and the growth geometry of the polymer chains were investigated from the energy diagram of styrene and by the topology analysis of the crystal styrene. This study shows strong promise to produce functional polymeric materials in a highly efficient and controlled manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Critical role of intercalated water for electrocatalytically active nitrogen-doped graphitic systems

Graphitic materials are very essential in energy conversion and storage because of their excellent chemical and electrical properties. The strategy for obtaining functional graphitic materials involves graphite oxidation and subsequent dissolution in aqueous media, forming graphene-oxide nanosheets (GNs). Restacked GNs contain substantial intercalated water that can react with heteroatom dopants or the graphene lattice during reduction. We demonstrate that removal of intercalated water using simple solvent treatments causes significant structural reorganization, substantially affecting the oxygen reduction reaction (ORR) activity and stability of nitrogen-doped graphitic systems. Amid contrasting reports describing the ORR activity of GN-based catalysts in alkaline electrolytes, we demonstrate superior activity in an acidic electrolyte with an onset potential of ~0.9 V, a half-wave potential (E ½ ) of 0.71 V, and a selectivity for four-electron reduction of >95%. Finally and further, durability testing showed E ½ retention >95% in N 2 - and O 2 -saturated solutions after 2000 cycles, demonstrating the highest ORR activity and stability reported to date for GN-based electrocatalysts in acidic media.

36 MATERIALS SCIENCE↗

Electronic structure and optical properties of Sr{sub 2}SnO{sub 4} studied with FP-LAPW method in density functional theory

Oxide material of Sr{sub 2}SnO{sub 4}, when it is doped with Ti becomes a phosphor material that can emit intense blue light at room temperature. It is important to study the electronic structure of this material in order to determine the optical processes that occur in Ti-doped Sr{sub 2}SnO{sub 4}. Electronic structure and optical properties of Sr{sub 2}SnO{sub 4} is studied using density functional theory framework with full potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method. We use modified Becke-Johnson (mBJ) exchange-correlation potential to calculate the energy gap. Our calculation showed that Sr{sub 2}SnO{sub 4} has indirect band gap with band gap energy of around 4.2 eV. The experimental absorption spectra of Sr{sub 2}SnO{sub 4} indicated that this oxide has band gap of around 4.6 eV and it is closer to the results given by mBJ exchange-correlation potential. We also studied other optical properties of Sr{sub 2}SnO{sub 4} and it is found in agreement with the experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Vacuum Plasma Spray (VPS) Material Applications for Thruster Components

A variety of vacuum plasma spray (VPS) material systems have been successfully applied to injector and thrust chamber components. VPS offers a versatile fabrication process with relatively low costs to produce near net shape parts. The materials available with VPS increase operating margins and improve component life by providing superior thermal and oxidation protection in specific engine environments. Functional gradient materials (FGM) formed with VPS allow thrust chamber liners to be fabricated with GRCop-84 (an alloy of copper, chrome, and niobium) and a protective layer of NiCrAlY on the hot wall. A variety of thrust chamber liner designs have been fabricated to demonstrate the versatility of the process. Hot-fire test results have confirmed the improved durability and high temperature performance of the material systems for thrust chamber liners. Similar FGM s have been applied to provide superior thermal protection on injector faceplates with NiCrAlY and zirconia coatings. The durability of the applied materials has been demonstrated with hot-fire cycle testing on injector faceplates in high temperature environments. The material systems can benefit the components used in booster and main engine propulsion systems. More recent VPS efforts are focused on producing rhenium based material systems for high temperature applications to benefit in-space engines like reaction control system (RCS) thrusters.

Elam, Sandra↗

Vacuum Plasma Spray (VPS) Material Applications for Thruster Components

A variety of vacuum plasma spray (VPS) material systems have been successfully applied to injector and thrust chamber components. VPS offers a versatile fabrication process with relatively low costs to produce near net shape parts. The materials available with VPS increase operating margins and improve component life by providing superior thermal and oxidation protection in specific engine environments. Functional gradient materials (FGM) formed with VPS allow thrust chamber liners to be fabricated with GRCop-84 (an alloy of copper, chrome, and niobium) and a protective layer of NiCrAlY on the hot wall. A variety of thrust chamber liner designs have been fabricated to demonstrate the versatility of the process. Hot-fire test results have confined the improved durability and high temperature performance of the material systems for thrust chamber liners. Similar FGM s have been applied to provide superior thermal protection on injector faceplates with NiCrAlY and zirconia coatings. The durability of the applied materials has been demonstrated with hot-fire cycle testing on injector faceplates in high temperature environments. The material systems can benefit the components used in booster and main engine propulsion systems. More recent VPS efforts are focused on producing rhenium based material systems for high temperature applications to benefit in-space engines like reaction control system (RCS) thrusters.

Elam, Sandra↗

Very High Efficiency, Hybrid Organic-Inorganic Photovoltaic Cells

This SETP project focuses on developing highly efficient, hybrid organic inorganic photovoltaic (OIPV) cells. The goal is to greatly enhance the power conversion efficiency of hybrid OIPV cells using several innovative approaches. The specific objectives are: (i) to develop new inorganic nanocrystals along with conjugated oligomers and polymers to improve their matching with the solar spectrum; (ii) to engineer the interfacial electronic structures at the hybrid interface to minimize energy and carrier losses during charge transfer; (iii) to understand the assembly of hybrid polymer/nanorod composites and demonstrate hybrid nanostructures that facilitate carrier transport and collection; and (iv) to demonstrate high efficiency hybrid OIPV cells by effectively incorporating materials absorbing in different spectral regions. Through this project, the research team at the University of Florida synthesized a series of new functional organic materials and colloidal nanocrystals with optical absorption covering the near-ultraviolet, visible, and near-infrared regions of the solar spectrum. The team also demonstrated improved understandings on how to control the morphological structure of the organic/inorganic hybrid active layer as well as on the orientation of anisotropic nanostructures in the organic matrix. With the demonstration of several innovative device structures, the efficiency of such hybrid photovoltaic cells was drastically increased. The introduction of proper chemical treatment of the nanocrystal/organic interface and the demonstration of a new light trapping technique (which can also be easily scaled up for large area device fabrication) also contributed to the significant increase in device efficiency. The new knowledge on material synthesis, material processing, device physics, and optical design gained from this project will greatly contribute to the further development of this low-cost PV technology.

14 SOLAR ENERGY↗

Modular Self-Assembly of Protein Cage Lattices for Multistep Catalysis

The assembly of individual molecules into hierarchical structures is a promising strategy for developing three-dimensional materials with properties arising from interaction between the individual building blocks. Virus capsids are elegant examples of biomolecular nanostructures, which are themselves hierarchically assembled from a limited number of protein subunits. Here, we demonstrate the bio-inspired modular construction of materials with two levels of hierarchy: the formation of catalytically active individual virus-like particles (VLPs) through directed self-assembly of capsid subunits with enzyme encapsulation, and the assembly of these VLP building blocks into three-dimensional arrays. The structure of the assembled arrays was successfully altered from an amorphous aggregate to an ordered structure, with a face-centered cubic lattice, by modifying the exterior surface of the VLP without changing its overall morphology, to modulate interparticle interactions. The assembly behavior and resultant lattice structure was a consequence of interparticle interaction between exterior surfaces of individual particles and thus independent of the enzyme cargos encapsulated within the VLPs. These superlattice materials, composed of two populations of enzyme-packaged VLP modules, retained the coupled catalytic activity in a two-step reaction for isobutanol synthesis. As a result, this study demonstrates a significant step toward the bottom-up fabrication of functional superlattice materials using a self-assembly process across multiple length scales and exhibits properties and function that arise from the interaction between individual building blocks.

36 MATERIALS SCIENCE↗

Re-Defining Photovoltaic Efficiency Through Molecule Scale Control. Final Report

The direct conversion of sunlight into electricity represents one of the most important general means for sustainable energy production. Most modern photovoltaic cells are based on some form of semiconductor material such as silicon that is described by a characteristic energy or ''bandgap''. For solar rays with photon energy lower than the bandgap no absorption occurs and thus no energy is generated. For solar rays with photon energy greater than the bandgap, light may be absorbed to create a pair of electrical charges but only one bandgap of energy is created, leaving any additional energy lost as heat. Thus low bandgap materials can use a great part of the spectrum but can lose much of that energy; high bandgap materials fail to capture much of the spectrum. Thus there is a limit to the efficiency of such a solar cell that turns out to be about 32%. This limit is known as the Shockely-Queisser Limit. The Columbia EFRC program is dedicated to exploration of concepts that in principle can provide for efficiencies beyond this limit. One concept that this EFRC has explored for enhancing the efficiency of solar photovoltaic cells is called “Singlet Fission.” In this concept the absorption of light rays with photon energy at least twice the value of the basic bandgap for the system can produce two pairs of electrical charge carriers. If properly implemented this in principle can significantly reduce the energy lost as heat and give rise to solar cell efficiencies greater than the Shockley-Queisser limit. The problem is that there are virtually no materials that can undergo this process effectively. We have developed new materials that have demonstrated singlet fission efficiencies of almost 100%. We understand how these materials work and we have learned how to design many more systems in the future. So far we have only demonstrated the basic capability for efficient singlet fission. Much more work will be required to design and engineer specific materials that can be used practically in a solar cell system. In addition much work will be required to envision and demonstrate effective device structures that can utilize this concept. However these discoveries do provide the basis for an entirely new set of opportunities for more efficient solar energy generation moving beyond the Shockley-Queisser limit. A second part of the EFRC research program has been to investigate the material and device properties of an entirely new set of materials based on two-dimensional sheets (“ultra-thin”) with thicknesses of only one atom, or a single molecule or just a few atoms. These materials can exhibit conducting, insulating, and semiconducting character and thus they can form the basis for entirely new types of electrical devices. Recent fundamental investigations of these materials, at Columbia and elsewhere, demonstrate clearly that the flow of electrical charges in these systems is fundamentally different from the nature of electrical current flow in conventional materials. This fact presents many possibilities for new photovoltaic device concepts. The EFRC research team has achieved world leadership in the creation and understanding of these materials and in developing the fabrication techniques necessary to create useful devices from them. We have developed the basic fabrication methodology to build structures of these materials into complex device structures, layer by layer. Our EFRC research team has pioneered the synthesis and understanding for graphene, perhaps the simplest of these materials. Graphene can function as a highly transparent conducting material, capable of funneling an electrical charge over reasonable distances without significant energy loss. The EFRC program has also pioneered the development of ultra-thin sheets that function in a way analogous to semiconductor materials as well as sheets that act as electrical insulators. These developments therefore enable the construction of solar cells based on totally different physics from conventional cells. Because the electrons in these ultra-thin sheets interact strongly they will exhibit behaviors quite different from conventional materials with potential to operate at efficiencies beyond the Shockley-Queisser limit. In our EFRC program we have laid out many of the fundamental properties of these materials including the development of unique fabrication techniques. We discovered several new effects that demonstrate strong electron coupling. We have demonstrated the first solar cell that can actually generate electrical power at a high basic efficiency from these fundamentally new materials. There is much more science and technology required before these devices can become practical, but there is also very strong activity worldwide to build electronic devices from these materials, thus providing infrastructure and technical capability to develop these concepts.

14 SOLAR ENERGY↗

Self-assembly of cocontinuous nanostructured copolymer templates with compositional and architectural dispersity. Final Report

Cocontinuous nanostructured materials in which multiple domains of different materials simultaneously span three dimensional space offer opportunities to achieve combined properties not possible with a single homogeneous material. These architectures have importance in a broad range of energy-relevant technologies including batteries, supercapacitors, fuel cells, separation membranes, and catalysts. Achieving such structures in polymeric materials has been of long-standing interest in the field, due to both the inherently attractive properties of cocontinuous polymer morphologies as well as their ability to serve as templates for other functional nanostructured materials. Our work on this project has established that randomly-linked polymer architectures constructed from two immiscible polymer strands provide robust and highly tunable approaches to disordered cocontinuous nanostructures. In particular, we developed a detailed understanding of how the parameters (linker functionality and strand length, asymmetry, and dispersity) of randomly-linked networks controlled the breadth of the cocontinuous window over which both phases remain percolated. We further characterized how these nanostructures undergo orientation, while retaining cocontinuity, under mechanical deformation. We also compared their behavior to that of random multi-block polymers of linear architecture, which show similar propensity to form disordered nanostructures, albeit over narrower ranges of parameter space. Finally, we have explored the development of functional polymer nanostructures and composites based in part on the fundamental understanding obtained via this project.

36 MATERIALS SCIENCE↗