Interlayer Friction and Adhesion Effects in Penta-PdSe₂-Based van der Waals Heterostructures

Due to their inherent lattice mismatch characteristics, 2D heterostructure interfaces are considered ideal for achieving stable and sustained ultralow friction (superlubricity). Despite extensive research, the current understanding of how interface adhesion affects interlayer friction remains limited. This study focused on graphene/MoS₂ and graphene/PdSe₂ heterostructure interfaces, where extremely low friction coefficients of ≈10⁻³ are observed. In contrast, the MoS₂/PdSe₂ heterostructure interfaces exhibit higher friction coefficients, ≈0.02, primarily due to significant interfacial interactions driven by interlayer charge transfer, which is closely related to the ionic nature of 2D material crystals. These findings indicate that the greater the difference in ionicity between the two 2D materials comprising the sliding interfaces is, the lower the interlayer friction, providing key criteria for designing ultralow friction pairs. Moreover, the experimental results demonstrate that interlayer friction in heterostructure systems is closely associated with the material thickness and interface adhesion strength. These experimental findings are supported by molecular dynamics simulations, further validating the observed friction behavior. By integrating experimental observations with simulation analyses, this study reveals the pivotal role of interface adhesion in regulating interlayer friction and offers new insights into understanding and optimizing the frictional performance of layered solid lubricants.