Mechanical Properties and Failure Behavior of Phosphorene with Grain Boundaries

Abstract

Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect pairs (oriented along the AC direction) are stronger than the low-angle tilt boundaries with a lower defect density, and similarly the large angle boundaries with a higher density of (4|8) defect pairs (oriented along the ZZ direction) are stronger than the low-angle boundaries with a lower defect density. The failure is due to the rupture of the most pre-strained bonds in the heptagons of the (5|7) defect pair or octagons of the (4|8) pairs. The large-angle grain boundaries are better off in accommodating the pre-strained bonds in heptagons and octagons defects, leading to a higher failure stress and strain. The results cannot be described by Griffith-type fracture mechanics criterion since it does not take into account the bond pre-stretching. Interestingly, these anomalous mechanical and failure characteristics of tilt grain boundaries in phosphorene are also shared by graphene and hexagonal born-nitride, signifying that they may be universal for 2D materials. The findings revealed here may be useful in tuning the mechanical properties of phosphorene via defect engineering for specific applications.