Computational design and atomic layer deposition synthesis of stereochemically active multifunctional oxide nanostructures

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Technical SummaryThis award supports a research program dedicated to exploring novel multifunctional tin-containing oxide materials, where the 2+ oxidation state of tin is associated with the presence of electron 'lone pairs.' Large ionic displacements induced by these sterically active, but chemically inert electrons lead to large elastic deformations and strong polar properties. The PIs' synergistic approach includes both materials theory and computation, and growth and characterization as essential interconnected parts of the project. Utilizing the combination of these tools, the PIs will: (a) investigate complex coupled phenomena - including elastic, polar and electronic ones - in bulk, thin-film and nanostructured forms of tin-based oxides, (b) identify rational pathways for achieving enhanced or yet unknown new properties in these compounds that will lead to advanced functionalities, (c) develop synthetic processes to grow tin-based oxides utilizing atomic layer / chemical vapor deposition as well as processing technologies to incorporate them into a variety of nanostructures.This project is a collaboration between the University of Connecticut and University of Illinois at Chicago, and includes a collaboration with Argonne National Laboratory. The PIs will use a unique atomic layer / chemical vapor deposition reactor to fabricate new multifunctional oxide materials with dimensions ranging from bulk-like multi-micron to nanometer, while preserving a high degree of structural conformality. The pertinent electroactive and electrochemical properties of these materials will be investigated as functions of not only composition and structure, but also film thickness from the micron length scale to the atomic, sub-nanometer regime. The utilization of an integrated simulation approach with established information flow from atomic / molecular scale to mesoscale will provide both support and guidance for the experimental growth and characterization efforts. Theory-and-simulation tasks include initial selection of candidate structures for synthesis, predictive evaluation of their properties, identification of optimal growth conditions and coarse-grained evaluation of functional behavior of nanostructures of different shapes and sizes made out of these materials. This research program will be integrated into educational and mentoring experiences for undergraduate and graduate students by training them in experimental and computational materials science techniques and incorporating the research results into courses in Condensed Matter Physics and Materials Science. Both PI institutions are located in areas with large populations of underrepresented minority students and provide well established programs for disseminating research findings and methodologies to middle and high school students and teachers either in the form of new physics, chemistry and engineering modules, or through series of workshops in science, math, and technology. The PIs will use both of these routes to encourage students from underrepresented minority groups to participate in science and technology activities related to this project.Nontechnical SummaryThis award supports a research program dedicated to exploring novel multifunctional tin-containing oxide materials, intended as environmentally benign replacements of lead-based compounds for a variety of technological applications including energy harvesting, storage and conversion, for example between mechanical and electrical forms of energy. The PIs' synergistic approach includes the use of materials theory and computation, and growth and characterization as essential interconnected parts of the project. The combination of these tools will help investigate elastic and electronic properties of bulk, thin-film and nanostructured forms of tin-based oxides, and develop synthetic processes to grow these structures with layer-by-layer deposition techniques as well as processing technologies for their potential incorporation into a variety of electronic devices.This project is a collaboration between the University of Connecticut and University of Illinois at Chicago, and includes a collaboration with Argonne National Laboratory. A unique layer-by-layer growth chamber will be used to fabricate new tin-oxide compounds with dimensions ranging from multi-micron to nanometer, while preserving a high degree of material quality. Electronic and mechanical properties of these materials will be investigated as functions of chemical composition and length scale of the grown samples. Computer simulations will provide support and guidance for the experimental growth and characterization efforts. Theory-and-simulation tasks include initial selection of candidate structures for synthesis, evaluation of their properties and identification of optimal growth conditions. This research program will be integrated into educational and mentoring experiences for undergraduate and graduate students by training them in the experimental and computational materials science techniques, and incorporating the research results into courses in Condensed Matter Physics and Materials Science. The institutions involved are located in with large populations of underrepresented minority students and provide well established programs for disseminating research findings and methodologies to middle and high school students and teachers either in the form of new physics, chemistry and engineering modules, or through series of workshops in science, math, and technology. Both these routes will be used to encourage students from underrepresented minority groups to participate in science and technology activities related to new materials.