Effect of Strain on Atomic-Scale Friction in Two-Dimensional Graphene/ZrS 2 van der Waals Heterostructure

The study of the strain of nano-friction is of great significance to improve our understanding of the friction behavior of two-dimensional (2D) nanomaterials, realize the regulation of tribological properties and support the application of nano-friction in various industries. The electronic structures and the atomic-scale friction behaviors of graphene/ZrS 2 heterostructure bilayers systems under the compressive and tensile strain and defect effects are simulated through first-principles methods. The heterogeneous graphene/ZrS 2 heterostructure under the 4% and 8% applied strain exhibit almost the similar friction and shear strength as the intrinsic system without strain. However, a significant increase in friction and shear strength under compressive strain conditions. At the condition of the applied strain of − 4%, 0%, 4% and 8%, the maximum values of the potential energy surfaces (PES) are maintained at a very low value of 0.00121–0.00326 eV. In point defect systems, it was found to increase the frictional barrier. And compared to the intrinsic system, the system of the C atoms substituted with S atoms lead to an increase in potential energy of nearly 2–3 orders of magnitude. Applying strain and introducing point defects are important and effective methods to tune the interlayer friction of 2D materials. The low friction is primarily due to the greater electrostatic repulsion caused by the interface of the asymmetric bilayer system and the small change in the charge density throughout the sliding process.