Liquid-phase exfoliation (LPE) is commonly used to synthesize 2D materials. The advantage of LPE is that it facilitates processing of individual nanosheets into free-standing films or into vertical or horizontal stacks. The Rice group has used LPE to synthesize several 2D materials (h-BN, MoS₂, WS₂, VS₂, NbS₂, TaS₂) and worked closely with the USC team to validate computational synthesis software for LPE. The USC group has performed multimillion atom molecular dynamics simulations to study LPE of bulk MoS₂.

Setup for the simulation of liquid phase exfoliation of MoS₂ in a water-isopropanol mixture by ultrasonication

Cross-sectional view of the instantaneous pressure in the simulation cell during bubble collapse. The intense pressure front at the edge of the MoS₂ block is responsible for exfoliation into individual monolayers

Publications

1. Molecular simulation of MoS₂ exfoliation, G. Zhou, R. Kalia, A. Nakano, P. Vashishta. In preparation

PIs involved in this research

• Rajiv Kalia (USC)
• Pulickel Ajayan (Rice)