Electronic and structural properties of 3D Hopf-linked carbon allotrope: Hopfene

Abstract

Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical methods, where band-structure analyses reveal very different properties from those of 2D graphenes. Furthermore, the analyses give an interesting finding that, depending on graphene-sheet spacings, Hopfenes exhibit different band features between primary-type Hopfene with a finite minimum sheet spacing and secondary type with its double-sized spacing. The primary type shows semi-metallic nature and the secondary type exhibits semi-metallic or semiconducting nature at different bands and also has flat bands; these conducting features can be utilised by Fermi-level control. A device application of Hopfenes is also provided.