Engineering Commons^™

Analysis Of Computational Modeling Methods As Applied To Single-Crystal Organohalide Perovskites, Jon M. Bebeau

USF Tampa Graduate Theses and Dissertations

Perovskite, specifically MAPbI3, has exploded onto the electronic material forefront, with applications from photovoltaic to optical sensors. Still, there remain many unanswered questions about the electronic, structural and mechanical processes and properties of this perovskite. Computational software exists to model the electronic structure and material properties, to the nano scale, using density-functional theory. The goal of these models it to parallel the physical science of the substance in a computer simulation based on emerging mathematical models of the quantum mechanical behavior. In this study I review the historical use of perovskites in electronics, review the evolution of DFT algorithm developments …