Mechanical properties and fracture behavior of single-layer phosphorene at finite temperatures

Phosphorene, a new two-dimensional (2D) material beyond graphene, has attracted great attention in recent years due to its superior physical and electrical properties. However, compared to graphene and other 2D materials, phosphorene has a relatively low Young's modulus and fracture strength, which may limit its applications due to possible structure failures. For the mechanical reliability of future phosphorene-based nanodevices, it is necessary to have a deep understanding of the mechanical properties and fracture behaviors of phosphorene. Previous studies on the mechanical properties of phosphorene were based on first principles calculations at 0 K. In this work, we employ molecular dynamics simulations to explore the mechanical properties and fracture behaviors of phosphorene at finite temperatures. It is found that temperature has a significant effect on the mechanical properties of phosphorene. The fracture strength and strain reduce by more than 65% when the temperature increases from 0 K to 450 K. Moreover, the fracture strength and strain in the zigzag direction is more sensitive to the temperature rise than that in the armchair direction. More interestingly, the failure crack propagates preferably along the groove in the puckered structure when uniaxial tension is applied in the armchair direction. In contrast, when the uniaxial tension is applied in the zigzag direction, multiple cracks are observed with rough fracture surfaces. Our present work provides useful information about the mechanical properties and failure behaviors of phosphorene at finite temperatures.