Robust massless Dirac fermions in hydro-/halogenated trigonal borophene.

ABSTRACT

The striking electronic characteristics of graphene trigger immense interests and continual explora-tions for new two-dimensional (2D) Dirac materials. By first-principles electronic structure calculations, we here identify a new set of 2D semimetals in hydro-/halogen embedding trigonalδ6borophene, namelyδ6-B3X (X = H, F, Cl), that possess the graphene-like massless Dirac fermions. Owing to the central hollow B atoms strongly hybridized to the hydro-/halogen adatoms, adequate charge transfer is induced from the hollow B to the basal honeycomb B sublattice, which electronically stabilizes the 2D sheet and decisively endows a robust (intrinsic and stable-against-strains) graphene-like Dirac cone state. The predicted high energetic, dynamic and thermal stabilities, combined with pretty geometrical match to the commonly utilized Ag/Au(111) substrates, support their experimental viabilities. Our prediction provides a new branch for exploring the intriguing 2D Dirac fermionic states in versatile boron element and its derivatives.