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

• Published in: Materials today communications Vol. 35; p. 105724
• Main Authors: Wang, Qiaohui, Li, Hong, Si, Lina, Dou, Zhaoliang, Yan, Hongjuan, Yang, Ye, Liu, Fengbin
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2023
• Subjects: DFT-D3; First-principles calculation; Lubricity characteristics; WSe2/Zr2C; WSe2/Zr2CY2 (Y = F or OH); DFT-D3; WSe2/Zr2CY2 (Y = F or OH); First-principles calculation; WSe2/Zr2C; Lubricity characteristics
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2023.105724

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. The Ohmic contact and low friction at the WSe2/Zr2C(OH)2 vdW interface suggests it a good sliding electrical contact system. [Display omitted]