Layer-dependent fracture strength of few-layer WS2 induced by interlayer sliding: a molecular dynamics study

Abstract

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