Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene

Abstract

Carbon allotropes have a large family of materials with varieties of crystal structures and properties and can realize different topological phases. Using first principles calculations, we predict a new two-dimensional (2D) carbon allotrope, namely penta-octa-graphene, which consists of pentagonal and octagonal carbon rings. We find that penta-octa-graphene can host both type-I and type-II Dirac line nodes (DLNs). The band inversion between conduction and valence bands forms the type-I DLNs and the two highest valence bands form the type-II DLNs. We find that the type-I DLNs are robust to the biaxial strain and the type-II DLNs can be driven to type-I when applying over 3 % biaxial stretching strain. A lattice model based on the π orbitals of carbons is derived to understand the coexistence mechanism of type-I and type-II DLNs in penta-octa-graphene. Possible realizations and characterizations of this penta-octa-graphene in the experiment are also discussed. Our findings shed new light on the study of the coexistence of multiple topological states in the 2D carbon allotropes.