Issue 41, 2016

Nanotube-terminated zigzag edges of phosphorene formed by self-rolling reconstruction

Abstract

The 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 under vacuum conditions 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.

Graphical abstract: Nanotube-terminated zigzag edges of phosphorene formed by self-rolling reconstruction

Supplementary files

Article information

Article type
Paper
Submitted
05 ágú. 2016
Accepted
16 sep. 2016
First published
16 sep. 2016

Nanoscale, 2016,8, 17940-17946

Nanotube-terminated zigzag edges of phosphorene formed by self-rolling reconstruction

J. Gao, X. Liu, G. Zhang and Y. Zhang, Nanoscale, 2016, 8, 17940 DOI: 10.1039/C6NR06201F

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