Ygor M. Jaques

Nanodroplets Impacting on Graphene

The unique and remarkable properties of graphene can be exploited as the basis to a wide range of applications. However, in spite of years of investigations there are some important graphene properties that are not still fully understood, as for example, its wettability. There are controversial reported results whether graphene is really hydrophobic or hydrophilic. In order to address this problem we have carried out classical molecular dynamics simulations of water nanodroplets shot against graphene surface. Our results show that the contact angle values between the nanodroplets and graphene surfaces depend on the initial droplet velocity value and these angles can change from 86 degrees (hydrophobic) to 35 degrees (hydrophilic). Our preliminary results indicate that the graphene wettability can be dependent on spreading liquid dynamics and which can explain some of the apparent inconsistencies reported in the literature.

Deformation Mechanisms of Vertically Stacked WS2 /MoS2 Heterostructures: The Role of Interfaces

The mechanical and optical properties generated due to the stacking of different atomically thin materials have made it possible to tune and engineer these materials for next-generation electronics. The understanding of the interlayer interactions in such stacked structures is of fundamental interest for structure and property correlation. Here, a combined approach of in situ Raman spectroscopy and mechanical straining along with molecular dynamics (MD) simulations has been used to probe one such interface, namely, the WS2/MoS2 heterostructure. Vertical heterostructures on poly(methyl methacrylate), when flexed, showed signs of decoupling at 1.2% strain. Theoretical calculations showed strain-induced stacking changes at 1.75% strain. The sliding characteristics of layers were also investigated using scanning probe microscopy based nanoscratch testing, and the results are further supported by MD simulations. The present study could be used to design future optoelectronic devices based on WS2/MoS2 heterostructures.