Structural superlubricity at the interface of penta-BN2

Two-dimensional (2D) materials have been widely used as lubricants due to their weak interlayer interaction and low shear resistance for interlayer sliding. Composed entirely of five-membered rings, penta-BN2 monolayer has excellent thermal and mechanical stability, higher hardness and a negative Poisson's ratio. In this work, we investigate the frictional properties at both the commensurate and incommensurate contacting interfaces of penta-BN2 by adopting the molecular dynamics (MD) simulation method. Our calculations demonstrate robust superlubricity at the incommensurate contacting interface of penta-BN2. The ultra-low friction is explained by the potential energy surface (PES) fluctuations, interlayer binding energy and out-of-plane motion amplitude of the sliding layer. In addition, our calculations show that the anisotropy of friction at the commensurate contacting interface is more obvious compared with that at the incommensurate contacting interface. Finally, the influences of the size of the Moiré pattern, normal force, temperature and sliding velocity on the friction are examined. Our results show that 2D penta-BN2 is a promising solid lubricant, enriching the family of 2D lubrication materials.