Gauche Effect on 2D Phosphorus Allotropes' Energetics

Layered phosphorus materials hold great potential in a wide range of applications. Although tremendous efforts have been made to investigate energetics of monolayer phosphorus structures, the insight into better understanding their stability from a structure and bonding perspective remains elusive. In this work, the gauche conformation is identified to play an important role in the energetics of reported monolayer phosphorus allotropes via a proposed potential energy function. This study sheds light on the importance of delicate lone pairs' interactions manifested by gauche effect in understanding the stability of phosphorene allotropes.