Dispersion-corrected density functional theory (DFT) calculations reveal that the layered electride of dicalcium nitride (Ca₂N) exhibits stronger interlayer binding interactions but lower interlayer friction behavior than that of traditional layered lubricants weakly bonded by van der Waals (vdW) interactions, such as graphite, h-BN, and MoS₂. These results are attributed to the two-dimensional (2D) homogeneous conduction electrons distribution in the middle of the interlayer space of Ca₂N, which yields a smooth sliding barrier and hence ultralow friction behavior. The interesting results obtained in this study have not only broadened the scope of 2D solid lubricants but also enriched the physical understanding of ultralow friction mechanism for 2D systems.
Keywords: density functional theory (DFT); dicalcium nitride (Ca2N); two-dimensional electride; ultralow interlayer friction.