Kanatzidis subproject for Midwest Integrated Center for Computational Materials SP0033340

The functionality of materials depends critically on the integration of dissimilar components and on the interfaces that arise between them. Hence the atomic- and molecular-scale manipulation of heterogeneous structures is key to materials design. The center will focus on the prediction and computational design of functional materials for energy technologies, by assembly of nano-, meso- and electromagnetic building blocks into hierarchical systems. Assembly under or far from equilibrium conditions, and possibly driven by external fields, offers the potential to access states of matter that do not typically exist in nature, and that would be difficult or impossible to reach through traditional synthetic approaches. To enable such a design strategy, the center will develop and disseminate interoperable computational tools -- encompassing software, data, simulation templates and validation procedures-- to understand, predict and design artificial materials with properties not typically found in nature (i.e. metamaterials), through assembly of building blocks with well-defined electronic and/or dielectric characteristics. The specific class of functional materials we will address is that of nanostructured solids for light control, light harvesting, and energy conversion. Target materials will include (1) quantum metamaterials for nanophotonics applications and (2) nano- and meso-structured hybrid materials assembled from both organic and inorganic building blocks. Examples of such materials include solids of semiconducting nanoparticles connected by ligands, nanocomposites interfaced with aqueous solutions, hierarchical length scale solids, and semiconducting nanophotonic systems.