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

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.

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• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
• Mechanical Properties of Pristine and Defective Carbon-Phosphide Monolayers: A Density Functional Tight-Binding Study
• Effect of Vacancies on the Mechanical Properties of Phosphorene Nanotubes