Topological electronic states in holey graphyne

Abstract

We unveil that the holey graphyne (HGY), a two-dimensional carbon allotrope where benzene rings are connected by two −C≡C− bonds fabricated recently in a bottom-up way, exhibits topological electronic states. Using first-principles calculations and Wannier tight-binding modeling, we discover a higher-order topological invariant associated with C2 symmetry of the material, and show that the resultant corner modes appear in nanoflakes matching to the structure of precursor reported previously, which are ready for direct experimental observations. In addition, we find that a band inversion between emergent g-like and h-like orbitals gives rise to a nontrivial topology characterized by Z2 invariant protected by an energy gap as large as 0.52 eV, manifesting helical edge states mimicking those in the prominent quantum spin Hall effect, which can be accessed experimentally after hydrogenation in HGY. We hope these findings trigger interests towards exploring the topological electronic states in HGY and related future electronics applications.