Theoretical modeling of structural superlubricity in rotated bilayer graphene, hexagonal boron nitride, molybdenum disulfide, and blue phosphorene

Abstract

, and the novel material blue phosphorene (b-P) using dispersion-corrected density-functional theory with periodic boundary conditions. Potential energy surfaces for interlayer sliding were computed for the standard (1 × 1) cell and three rotated, Moiré unit cells for each material. The energy barriers to form the rotated structures remain higher than the minimum-energy sliding barriers for the (1 × 1) cells. However, if the rotational barriers can be overcome, nearly barrierless interlayer sliding is observed in the rotated cells for all four materials. This is the first density-functional investigation of friction using rotated, Moiré cells, and the first prediction of structural superlubricty for b-P.

Topics & Concepts