Mechanical Properties of Phosphorene Nanotubes: A Density Functional Tight-Binding Study

TL;DR

This study investigates the elastic deformation and failure mechanisms of armchair and zigzag phosphorene nanotubes using density functional tight-binding simulations, revealing anisotropic behavior and distinct failure phases.

Contribution

It provides new insights into the deformation phases and failure mechanisms of phosphorene nanotubes under tensile strain using a computational approach.

Findings

Deformation and failure are highly anisotropic.

Three deformation phases identified in zigzag PNTs.

Failure initiated by rupture of maximally stretched bonds.

Abstract

Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and failure of PNTs are very anisotropic. For ZZ PNTs, three deformation phases are recognized: The primary linear elastic phase, which is associated with the interactions between the neighboring puckers, succeeded by the bond rotation phase, where the puckered configuration of phosphorene is smoothed via bond rotation, and lastly the bond elongation phase, where the P-P bonds are directly stretched up to the maximally allowed limit and the failure is initiated by the rupture of the most stretched bonds.