Lattice distortion optimized hybridization and superlubricity of MoS2/MoSe2 heterointerfaces via Moiré patterns

The moiré superlattices (MSL) of twist two-dimensional van der Waals heterointerfaces accompanying with interfacial lattice distortion present abundant attractive physical properties, including fast interlayer charge-transfer, superconductor-insulator transition, emerging topological phase. Attributing to the optimized atomic lateral forces and elimination of interlayer lock-in by moiré superlattice, the superlubricity can be achieved and its theoretical foundations are still under extensive investigations. Here, the contributions of moiré-induced lattice distortions on the superlubricity of twist MoS2/MoSe2 heterointerfaces are comprehensively investigated by first-principles calculations. The localized electronic redistribution and the orbital hybridization by lattice distortions result in the band evolutions, reflecting the features of high symmetry points under different interfacial orientations. Moreover, the characteristic moiré potential periodically modulating the sliding energy barrier is observed in terms of a sinusoid function, which is stressed to correlate the fluctuation of interlayer charge density with variation of displacement by the fitted dominated parameter α relating to the moiré potential. Therefore, the present procedure explores the variation tendency of energy barrier with band gap and twist angle and can be treated as an essential strategy to reveal the essence of moiré and superlubricity and pave a path to accelerate the development of advanced materials with excellent tribology performance.