Controlling Topological States in Topological/Normal Insulator Heterostructures

[Image: see text] We have performed a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures. On the basis of first principles and a recently developed scheme to construct ab initio effective Hamiltonian matrices from density functional theory calculations, we studied systems of realistic sizes with high accuracy and control over the relevant parameters such as TI and NI band alignment, NI gap, and spin–orbit coupling strength. Our results for IV–VI compounds show the interface gap tunability by appropriately controlling the NI thickness, which can be explored for device design. Also, we verified the preservation of an in-plane spin texture in the interface-gaped topological states.