Electronic contacts and lubricity characteristics between monolayer WSe2 and Zr2C, Zr2CY2 (Y = F or OH)

The research on the interface contact characteristics is one of the hot topics for the van der Waals (vdW) heterostructure. We studied the electronic and frictional characteristics for the WSe2/Zr2C and WSe2/Zr2CY2 (Y = F or OH) vdW heterostructure by using DFT simulations. n-type Ohmic contacts are found for all the vdW heterostructures. The friction force and shear strength of the WSe2/Zr2CY2 (Y = F or OH) vdW heterostructures are more than one order of magnitude lower than the WSe2/Zr2C vdW heterostructure. The extremely low friction value of the WSe2/Zr2C(OH)2 vdW heterostructure is only 0.00185–0.00975 nN/atom. The weak interaction and smooth condition between interfaces are responsible for the small potential energy fluctuations and thus the low friction force.