Investigation of Novel Crystal Phases and Electronic Topologies in Semiconductor Nanostructures

Prashant Jain, University of Illinois at Urbana-Champaign

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The surface electronic states of crystalline solids determine a number of their physical properties. An exemplary class of materials for which surface states are intrinsically tied to a defining characteristic is the topological insulator (TI) family. The surface states of available TIs and their connection to topologically protected electron conduction has been the focus of many recent experimental and theoretical studies. However, the potentially diverse characteristics and topologies that these states may exhibit on the nanoscale or upon alloying have not been vigorously explored. A number of outstanding questions remain such as whether topologically protected surface states can exist on the surfaces of small nanocrystals. Blue Waters is a crucial resource that permits us to carry this research forward. Though we have other computational allocations at our disposal, the cost of computations of large surface slab models and nanocrystals comprised of thousands of atoms exceed the scope of our other resources.