Novel Structural Reorientation and Distinct Material Anisotropy in Phosphorene

Phosphorene, a puckered 2D allotrope of phosphorus, has shown high carrier mobility and high surface-area to volume ratio allowing for many multifunctional applications. Because of this, phosphorene has seen much interest from industries such as electronics, photonics, biomedics, linear polarizers, and plasmonics. One characteristic contributing to its wide attention in varying industries is its unique asymmetric lattice structure, resulting in phosphorene’s incredible in-plane anisotropy in thermal, electrical, optical, and phonon properties. In this research, we utilize Density Functional Theory (DFT) simulations to analyze phosphorene’s anisotropic character under heavy uniaxial deformation to near-fracture strain levels. Our results suggest a novel anisotropic behavior of phosphorene, where a structural reorientation occurs when strain is applied in the zigzag direction at a strain level of 24%. Despite tensile strain application, the material surprisingly contracts. The material undergoes a 90° reorientation, experiencing distinct changes in mechanical, electronic, and orbital characteristics. Our research explains the motivation behind this change, while also offering the conditions of when reorientations and material fractures may occur. Apart from such, we analyze phosphorene’s mechanical, electronic, and orbital response to deformation at different angles, providing fundamental insights into phosphorene’s unique behavior. We then discuss these findings’ possible applications within flexible electronics, allowing for advancements in creating prosthetics, bendable displays, and wearable electronics.