Topological band gap in intercalated epitaxial graphene

Abstract

Functional manipulation of graphene is an important topic in view of both fundamental researches and practical applications. In this study, we show that intercalation of 5$d$ transition metals in epitaxial graphene on SiC is a promising approach to realize topologically nontrivial phases with a finite band gap in graphene. Using first-principles calculations based on density functional theory, we show that the Re- and Ta-intercalated graphene become two-dimensional topological insulators which exhibit linear Dirac cones and quadratic bands with topological band gaps, respectively. The appearance of the topological states is attributed to the strong spin-orbit coupling strength of the intercalants. We find that topological edge states exist within the finite bulk band gap in accordance with the bulk-boundary correspondence. We also discuss the spin splitting of the band structure due to the inversion symmetry breaking and the spin-orbit coupling. Our results demonstrate that intercalation of graphene is an effective and viable method to manipulate the band gap and the topological character of graphene. Such intercalated graphene systems are potentially useful for spintronics and quantum computing applications.