Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer.

Molecular dynamics simulations and first principles calculations were performed to study the tribological behavior of graphene/h-BN (G/h-BN) heterostructures with vacancy and Stone-Wales (SW) defect under uniform normal load, revealing the mechanism of the effect of defect types on friction, and discussing the coupling effect of temperature and interfacial defects on the tribological behavior of G/h-BN heterostructures. Under the normal force of 0.2 nN/atom, the friction force of the four systems is 0.0057, 0.0096, 0.0077, and 0.26 nN, respectively. The friction force of SW defect heterostructure is 45 times that of perfect interface heterostructure. The influence of defect type on friction force is SW > SV > DV. By observing the dynamic change of theZ-direction coordinate position of the sliding layer atoms, the slip potential energy curves and the evolution law of the moiré pattern, the relationship between the structural morphology and the energy change of different defective heterostructures and the frictional behavior was investigated comprehensively and intuitively for the first time. From the perspective of atomic strain, the deformation of heterostructures at the atomic level was quantified. The results showed that at 300 K and 0 K, the maximum strain of atoms in the sliding layer was 11.25% and 9.85%, respectively. The thermal perturbation mainly occurs in the out-of-plane direction, which in turn affects the friction. Through density functional theory, it is found that under uniform load, it is difficult to form bonds between the graphene sliding layer and the substrate layer when the defects are in the h-BN substrate layer, which has less influence on the friction of the system, thus making the defective heterostructures also remainsuperlubricity state. These results provide a new understanding of the interfacial friction of G/h-BN defective heterostructure.