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Multiorbital edge and corner states in black phosphorene

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… Click to show full 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 3px , 3py , 3pz 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◦.

Keywords: corner states; corner; black phosphorene; edge corner; edge; multiorbital edge

Journal Title: Physical Review B
Year Published: 2021

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