Bending response of single layer MoS2

Abstract

Using molecular mechanics (or dynamics) simulations, three different approaches, including the targeted molecular mechanics, four-point bending and nanotube methods, are employed to investigate the bending response of single layer MoS2 (SLMoS2), among which four-point bending is the most accurate approach to determine the bending stiffness according to the continuum theory. It is found that when the bending curvature radius is large enough (e.g. >4 nm), three approaches will give the same bending stiffness of SLMoS2 and the bending behavior is isotropic for SLMoS2, whereas the nanotube method with small tubes (e.g. <4 nm) cannot give the correct bending stiffness. Compared with the reported result from the MoS2 nanotube calculated by density functional theory, the revised Stillinger–Weber (SW) and reactive empirical bond-order (REBO) potentials can give the reasonable bending stiffness of SLMoS2 (8.7–13.4 eV) as well as the effective deformed conformation. In addition, since the Mo–S bond deformation of SLMoS2 under bending is similar to that under in-plane tension/compression, the continuum bending theory can quite accurately predict the bending stiffness of SLMoS2 if a reasonable thickness of SLMoS2 is given. For SLMoS2, the reasonable thickness should be larger than the distance between its two S atomic planes and lower than the distance between two Mo atomic planes of bulk MoS2 crystal, e.g. 0.375–0.445 nm.