Density functional theory study of oxidized epitaxial graphene

Abstract

Graphene oxide (GO) is a material of both fundamental and applied interest. Elucidating this complex material is crucial to both control its physical chemical properties and enable its applications in technology. Graphene oxide films synthesized from epitaxial graphene on silicon carbide constitute a particular -- simplified -- form of GO, suitable for fundamental physical chemistry studies of oxidized sp2 carbon materials. In this thesis work, I used density functional theory calculations and I developed a lattice-model Monte Carlo scheme to elucidate puzzling experimental observations and to gain molecular insight into the chemical composition, thermochemical and structural properties of this type of ultrathin GO films on silicon carbide substrates.