Ab initio investigation of the adsorption of organic molecules at Si(111) and Si(100) surfaces

To investigate the early stages of SiC growth on silicon, we performed an ab initio study of the adsorption of C2H2 and other small organic molecules on different Si surfaces. Our calculations, based both on geometry optimization and on finite-temperature molecular dynamics simulations, show that for all the molecules that we have considered the preferred adsorption sites at low temperature are confined at the surface, with no sub-surface penetration. Adsorption occurs through the formation of Si-C bonds, accompanied by a distortion of the adsorbed molecule to adapt the Si-C distance to the SiC bulk bond length. We discuss similarities and differences upon changing the organic molecule and the crystal face. To complete the study with the computation of directly measurable quantities, we analyze the optical reflectance anisotropy of one simulated structure.