Topological phase transition and tunable electronic properties of hydrogenated bismuthene: from single-layer to double-layer.

ABSTRACT

Planar bismuthene grown on SiC substrate provides a promising candidate to engineer van der Waals double-layer (DL) made of two dimensional (2D) topological insulators. We perform systematical calculations in DL hydrogenated bismuthene (H-Bi) that can be used to simulate the experimentally grown planar bismuthene to explore realizable 2D topological insulator van der Waals DL. Two possible geometry configurations of AA- and AB-stacked DL H-Bi are investigated. Due to pseudo Jahn-Teller effect, AB-stacked DL H-Bi has a strong interlayer coupling interaction and shows buckled lattice. Particularly, both AA- and AB-stacked DL H-Bi are topologically trivial rather than topologically nontrivial. The physical origin of the trivial topology is clarified by analyzing orbital composition. We discuss how the electronic properties are modified by interlayer coupling, external strain, and metal atom intercalation. It is also found that, for AB-stacked DL H-Bi, metal atom intercalation gives rise to novel multiple Rashba splitting near the valence band top, which is expected to manipulate the same spin in different planar bismuthene layers. Our results present various and tunable electronic properties of van der Waals DL H-Bi and allow for probing into multiple Rashba effect in 2D inversion-asymmetric topological insulators.