Understanding water/silicon carbide interfaces using first principle simulations

Interfaces between water and solid surfaces are key to many technological applications, including electrochemical devices, the fabrication of membranes for water purification and sensors for biomedical devices. Here we consider a bio-compatible material, SiC, of interest for biosensing and electrochemistry applications. We investigated the interaction of water with its hydrophobic and hydrophilic interfaces using first principles molecular dynamics and the Qbox code (http://qboxcode.org/). We report results on band offsets between the solid and the liquid and their dependence on the atomistic structure of the interface, which in turn is related to the hydrophobic or hydrophilic character of the solid termination. In addition, we will discuss the effect of an external applied electric field at the interface, to understand how the interface properties are modified under typical electrode working conditions.