Modeling of emergent features in functionalized epitaxial graphene

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The present project aims at a first-principles-based derivation of pathways to modify the electronic, optical and transport properties of epitaxial graphene (EG) by proximity effects while preserving the regular EG honeycomb structure that can be grown on silicon carbide, SiC. The focus is on modifications which have been reported to occur during the nucleation and growth of EG on SiC and on the changes of EG’s electronic properties induced by intercalation or proximity to polar molecular layers. Special attention is paid to defects of the substrate material SiC and their effects on the growth of EG and further functionalization. The studies within the present project will predominantly employ the dispersion-corrected density-functional theory (DFT) to study changes of the electronic structure, non-equilibrium Green’s functions (NEGF) extensions for the transport properties and larger scale kinetic Monte-Carlo simulation (kMC) to assess configuration spaces of defects of SiC, intercalated layers and, perspectively, also distributions of molecular dopant layers.