Electronic and Thermal Properties of Graphenic Systems

The focus of the research for this dissertation has been the first principles calculation of the electronic properties of graphene based structures. There is tremendous interest in graphene as the candidate for emerging electronic technologies because of such properties as high carrier mobility and thermal conductivity. In this work, three different systems are investigated using Density Functional Theory for the determination of electronic structure, Density Functional Perturbation Theory for the determination of the electron-phonon interaction and Greens's Function methods for the determination of thermal transport in the system.;The first system investigated is monolayer graphene. The electron-phonon interaction is characterized for a more accurate picture of the effect of phonons in the material on electronic transport in the system. The intrinisic mobility in graphene is calculated from knowledge of the electron-phonon interaction coefficients. The technique is applied to the second system of bilayer graphene (Bernal stacking) and the effects on mobility determined. The third system is a superlattice of graphene matched with boron nitride in a ribbon configuration. The value of band gaps is determined as a function of the width of graphene ribbons in the superlattice. The thermal transmission of phonons across the interface with boron nitride has been characterized as well.;In addition, this dissertation lays out the theory involved in the calculations for the systems above. The basics of Density Functional Theory, Density Functional Perturbation Theory, Electron-Phonon Coupling, and Transport Theory are discussed. The Appendices included in this work provide a more technical description of some techniques used for characterization of the systems. Included are descriptions of self consistent calculations in QUANTUM ESPRESSO, an example using the tight binding approach to band structure calculations, and a primer on the development of pseudopotentials with the tools provided in the QUANTUM ESPRESSO package.;The author hopes that this work has contributed in some small way to research in graphenic systems and that the reader finds it a useful discussion of the theoretical and practical tools involved in the research.