New Boys and Girls in Phosphorene Family from Gene Recombination: Different from Parents, Excellent than Parents

TL;DR

This paper introduces five novel stable phosphorene allotropes created through gene recombination, with some more energetically favorable than known forms, and highlights G1-P as a promising candidate for nano-electronic applications.

Contribution

The study proposes a new gene recombination method to generate stable phosphorene allotropes, including the highly favorable G1-P, expanding the diversity of two-dimensional phosphorus materials.

Findings

Five new stable phosphorene allotropes identified.

G1-P is more energetically favorable than known allotropes.

G1-P has a suitable band gap for nano-electronics.

Abstract

Based on the crystal structures of the previously proposed low energy phosphorene allotropes {\eta}-P and {\theta}-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phosphorene boys (XX-XY or XY-XY) and girls (XX-XX) through gene (XY from {\eta}-P and XX from {\theta}-P) recombination methods. All of these five new phosphorene allotropes are obviously different from their parents, showing very different and fascinating two-dimensional patterns between each other. The dynamical stabilities of these phosphorene allotropes are confirmed positive and some of them are confirmed energetically more favorable than their parents ({\eta}-P and {\theta}-P). Especially, the XX-XX type girl G1-P is confirmed energetically more favorable than all the previously proposed phosphorene allotropes, including black phosphorene ({\alpha}-P, ACS Nano, 2014, 8, 4033) and blue phosphorene ({\beta}-P, Phys. Rev. Lett. 2014, 112, 176802), which is expected to be synthesized in future experiment through vapor deposition. Our results show that such a new promising phosphorene allotrope G1-P is an excellent candidate for potential applications in nano-electronics according to its middle band gap about 1.58 eV from DFT-HSE06 calculation.