Layer-dependent Fracture Strength of Few-layer WS2 Induced by Interlayer Sliding: A Molecular Dynamics Study

Understanding the relationship of interlayer interaction with mechanical properties and behaviors of two-dimensional layered materials (2DLMs) is critical in favoring the development of related nanodevices, nevertheless, still challenging due to the difficulties in experiments. In this work, nanoindentation simulations on few-layer WS2 were conducted by varying tip radius, suspended membrane radius and membrane size using molecular dynamics simulation. Consistent with our previous experimental results, few-layer WS2 exhibited layer-dependent reduction in fracture strength owing to the uneven stress distribution among individual layer induced by interlayer sliding under out-of-plane deformation. Besides, apparent curve hysteresis was observed due to interlayer sliding in the supported region when large tip radius and membrane radius were employed. However, instead of the supported part, the interlayer sliding within the suspended part resulted in the reduced fracture strength with the increase of layer number. These findings not only provide an in-depth comprehension on the influence of interlayer sliding on the fracture strength of few-layer WS2, but also suggest that the role of interlayer interaction should be seriously considered during nanodevice design.