Multiorbital edge and corner states in black phosphorene

Abstract

We theoretically study emergent edge/corner localized states in monolayer black phosphorene. Using the tight-binding model based on the density functional theory, we find that the multi-orbital band structure due to the non-planar puckered geometry plays an essential role in the formation of the boundary localized modes. In particular, we demonstrate that edge states emerge at a boundary along an arbitrary crystallographic direction, and it can be understood from the fact that the Wannier orbitals associated with 3𝑝 𝑥 , 3𝑝 𝑦 , 3𝑝 𝑧 orbitals occupy all the bond centers of phosphorene. At a corner where two edges intersect, we show that multiple corner-localized states appear due to hybridization of higher-order topological corner state and the edge states nearby. These characteristic properties of the edge and corner states can be intuitively explained by a simple topologically-equivalent model where all the bond angles are deformed to 90 • .

Second Order Topological Insulator State in Hexagonal Lattices and its Abundant Material Candidates

“…3(g, h). We notice that black phosphorene was also predicted as a SOTI based on TB model recently [91,92].…”