Theory of mechanical exfoliation of van der Waals bonded layered materials

A theoretical framework for analyzing the mechanical exfoliation of 2D materials at finite temperature is introduced. As an example, this framework, based on transition-state theory and calculation of the reaction pathway, is applied to the mechanical exfoliation of multilayer MoS₂. The theory predicts that altering the bonding of the top layer to the bulk through straining or twisting and slowly exfoliating at low temperatures will enhance the yield of the monolayer material.