Mechanisms of nanoscroll formation in 2-D transition metal oxides from ab-initio simulations

The study of 2-D transition metal dichacogenides(TMDCs) and their corresponding stable oxides is a growing area of interest due to their promising optoelectronic and thermal properties. In a recent experiment, we have observed the plasma assisted conversion of 2-D TMDCs into 2-D oxides and their subsequent rolling into nanoscrolls. With the goal of assigning a mechanism to this process, we use van der Waals corrected density functional theory simulations to determine the individual driving forces that play a role in nanoscroll formation. We then use the parameters derived from these computations into existing physio-mechanical models that have been developed to study CNTs in the past to find the equilibrium core radii of the nanoscrolls, and compare them to our experiments. We finally conclude by presenting DFT computed properties of the 2-D oxide nanoscrolls in order to unearth their novel properties and potential applications.