Lattice distortion-enhanced superlubricity of (Mo, X)S2 (X = Al, Ti, Cr and V) with moiré superlattice

Two-dimensional (2D) materials with the advantage of low interlayer shear strain are ultilized as lubricants in aerospace and precision manufacturing. Moire superlattices (MSL), with attractive physical properties of electronic structures, interlayer hybridization and atomic forces, have been widely investigated in superlubricity, which is caused by elimination of interlayer lock-in by incommensurate atomic reconstruction. Although the foundations of superlubricity and the development of 2D lubricants via vanishing friction have been investigated, it is still important to comprehensively reveal the influence of MSL on the interlayer van der Waals (vdW) interactions of 2D lubricants. Here, the contributions of lattice distortions of solute-doped twisted bilayers (Mo, X)S2 (X = Al, Ti, V and Cr) to superlubricity are comprehensively investigated by high-throughput modelling and DFT-D2 calculations. It is revealed that the lattice distortion not only breaks the interlayer balance of repulsion and van der Waals interactions but also yields layer corrugation. These layer-corrugation-induced changes of the interlayer interactions and spacing distances are utilized to optimize lubricity, which matches with the experimental friction coefficients in the order of (Mo, Al)S2 > (Mo, Cr)S2 > MoS2 >(Mo, V)S2 >(Mo, Ti)S2. The evolutions of the band structures show an exponential relationship of the band edge width and layer deformations, paving a path to accelerate the development of advanced superlubricity materials via lattice distortions.