Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results

We investigate molecular sensitization of the nonpolar SiC(110) surface by means of density functional simulations. We focus on aromatic fragments up to a full porphyrin molecule, in view of potential application in biosensors and devices. Our results reveal a relatively low affinity between aromatic rings and the surface, even when dispersion forces are explicitly taken into account. The unique important difference is the pyrrole ring: pyrrole is found to experience an exothermic reaction that leads to stable hybrid interfaces. We propose different experimental techniques to compare with our theoretical predictions.