Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

Abstract

It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two-dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on an ab initio evolutionary structure search, a novel 2D boron structure with nonzero thickness, which is considerably, by $50\text{ }\text{ }\mathrm{meV}/\mathrm{atom}$, lower in energy than the recently proposed $\ensuremath{\alpha}$-sheet structure and its analogues. In particular, this phase is identified for the first time to have a distorted Dirac cone, after graphene and silicene the third elemental material with massless Dirac fermions. The buckling and coupling between the two sublattices not only enhance the energetic stability, but also are the key factors for the emergence of the distorted Dirac cone.