Phosphorene Edge Reconstruction by Self-Rolling

TL;DR

This paper discovers a highly stable, nanotube-like zigzag edge in phosphorene through ab initio calculations, revealing its stability, ease of formation, and semiconducting properties, which could influence future 2D material research.

Contribution

It introduces a novel, stable edge reconstruction in phosphorene with a nanotube-like structure, not previously reported, and analyzes its stability and electronic properties.

Findings

Identified a highly stable zigzag edge with a nanotube-like structure.

Found the edge formation energy barrier to be only 0.234 eV.

Reconstructed edge exhibits a bandgap of 1.23 eV.

Abstract

Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the most stable one among all the considered edges. Surprisingly, this highly stable edge exhibits a novel nanotube-like structure, which is topologically distinctively different from any previously reported edge reconstruction. We further show that this new edge type can form easily, with an energy barrier of only 0.234 eV. It may be the dominant edge type at room temperature in vacuum condition or even under low hydrogen gas pressure. The calculated band structure reveals that the reconstructed edge possesses a bandgap of 1.23 eV. It is expected that this newly found edge structure may stimulate more studies in uncovering other novel edge types and further exploring their practical applications.