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

Abstract 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 characters 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 and shear strength of the WSe2/Zr2CY2 (Y = F or OH) vdW heterostructures are several tens 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.