First-principles analysis of seven novel phases of phosphorene with chirality

Abstract

In this work, seven novel phases of phosphorene were predicted to be existent by first-principles calculations, including six kinds of enantiomers corresponding to three kinds of structures with chirality. It is the first time to introduce chirality into two-dimensional (2D) phosphorus. The Poisson’s ratios have been investigated and show normal behavior, rather than the negative one of monolayer or bulk black phosphorus, due to the structures being non-puckered. Phase transformations of these enantiomers have been studied, revealing that there exists the possibility of transformations between them because of the energy barriers being low, which opens doors to possible applications in shape memory devices. This work may inspire new ideas of developing novel applications based on 2D phosphorus nanomaterials.