A series of two-dimensional carbon allotropes with Dirac cone structure

Abstract

By combining a hexagon and square carbon ring, a series of two-dimensional (2D) carbon allotropes, named (HS)_nm-graphene, can be obtained. Based on the first-principles calculations, the energetic, dynamical and mechanical stability were evaluated. Importantly, we predicted that some carbon allotropes possess the Dirac cone structure. A pair of Dirac points can be found for (HS)₅₂-graphene and (HS)₇₂-graphene in the first Brillouin zone. With varying the number of four- and six-membered rings, a distorted Dirac cone can be observed for (HS)₄₁-graphene and (HS)₇₁-graphene. To get insight into the features of the Dirac cone, the orbital decomposed band structure, the corresponding density of states, the projection map of the three-dimensional bands and Fermi velocity were investigated. Interestingly, the Fermi velocity of (HS)₅₂-graphene is up to 8.8 × 10⁵ m s⁻¹ along the k_x direction, which is higher than that of graphene, indicating higher potential application in electronic transport. Finally, we discuss the mechanical properties of (HS)_nm-graphene. Our work provides a new way to design the stable 2D carbon allotropes with a Dirac cone.