Topological band-order transition and quantum spin Hall edge engineering in functionalized X-Bi(111) (X = Ga, In, and Tl) bilayer

Functionalized X-Bi bilayers (X = Ga, In, and Tl) with halogens bonded on their both sides have been recently claimed to be the giant topological insulators due to the strong band inversion strengths. Employing the first-principles electronic structure calculation, we find the topological band order transition from the order p – p – s of the X-Bi bilayers with halogens on their both sides to the new order p – s – p of the bilayers (especially for X = Ga and In) with halogen on one side and hydrogen on the other side, where the asymmetric hydrogen bonding simulates the substrate. We further find that the p – s bulk band gap of the bilayer bearing the new order p – s – p sensitively depends on the electric field, which enables a meaningful engineering of the quantum spin Hall edge state by controlling the external electric field.