Electronic Properties of Graphynes Based on a 4, 6, 12-Archimedean Tiling

Searching for forms to organize atoms in two-dimensional lattices different from graphene has been an active field in nanocarbon science. One of the main motivations is to find monolayer materials with semiconducting properties in their pristine form, as in the example of graphenylene (GP). Here, we propose a graphyne sheet (containing both sp and sp2 hybridized atoms) based on the fully-sp2 GP lattice. We use computational simulations to investigate its stability and electronic properties. We further study nanotubes and nanoribbons based on this layer, showing that they form a family of semiconducting materials with tunable band gaps, and discuss the underlying mechanisms describing the relation between their physical properties and structural details.