Electronic structure and transport in graphene/haeckelite hybrids: an ab initio study

We combine ab initio density functional theory (DFT) structural studies with DFT-based nonequilibrium Green's function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic structures. We find that infinite monolayers, finite-width nanoribbons, and nanotubes formed of 5–8 haeckelite with only 5- and 8-membered rings are generally more conductive than their graphene-based counterparts. The presence of haeckelite defect lines in the perfect graphitic structure, a model of grain boundaries in CVD-grown graphene, increases the electronic conductivity and renders it highly anisotropic.