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Atomistic Simulations Of Novel Materials At Ambient And High Pressures, Joseph M. Gonzalez

USF Tampa Graduate Theses and Dissertations

Propelled by the emergence of new fundamental physical phenomena in a new class of two-dimensional (2D) atomically thin materials, graphene and other novel two-dimensional (2D) materials are being intensively investigated over the past two decades. In many cases, the single layer compounds have outstanding mechanical and electronic properties compared to those in the bulk crystals. Graphene is the prototypical atomically thin material, however the influence point and extended defects on its fundamental properties is not well understood at the atomic scale. The structural, electronic and vibrational properties of other 2D materials, including chalcogenides beyond transition metal containing systems (e.g. SnS_{2} …