MS in Electrical Engineering (M.S.E.E.)
Degree Granting Department
Arash Takshi, Ph.D.
Rudy Schlaf, Ph.D.
E. K. Stefanakos, Ph.D.
Computational Molecular Dynamics, Computational Chemistry, Inverse Temperature Crystallization (ITC), Methylammonium Lead Iodine
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 and select four of the popular DFT algorithms to model and analyze the behavior of MAIPb3 to compute the energy structure, volume, density, band gap and density of states of a supercell. Two methods are determined to generate plausible but faulty results due to offsetting errors. The computed results are compared with published results from others. The need to incorporate spin-orbital coupling modeling is identified. The results for this research provide foundation for future research to explore application of computation materials modeling for electronic material development.
Scholar Commons Citation
Bebeau, Jon M., "Analysis of Computational Modeling Methods as Applied to Single-Crystal Organohalide Perovskites" (2020). USF Tampa Graduate Theses and Dissertations.