Mechanical Properties of a Single-Layer Diamane under Tension and Bending

Based on atomistic simulations, we investigated the mechanical properties of a single-layer diamond—diamane under tensile and bending deformation. It is found that the layer stacking sequence exerts ignorable influence on the mechanical properties of diamane. Specifically, a similar Young's modulus is found along the zigzag and armchair directions, whereas a much larger fracture strain/strength is observed along the zigzag direction. Atomic configurations reveal that the fracture of diamane is dominated by the crack propagation along zigzag directions, which is independent of the tensile directions. Moreover, Young's modulus and the fracture strain/strength are found to decrease when the temperature increases, and the relationship between the fracture strain/strength and temperature can be well described by the kinetic fracture theory. It is additionally found that diamane possesses a high bending stiffness (around 3600 eV Å). These findings establish a fundamental understanding of the mechanical behavior of diamane, which should benefit its usage in advanced nanodevices.