Ab initio simulations of homoepitaxial SiC growth

We present first-principle calculations on the initial stages of SiC homoepitaxial growth on the b-Si(111)-sqrt(3) x sqrt(3) surface.We show that the nonstoichiometric reconstruction plays a relevant role in favoring the attainment of high-quality films. The motivation is twofold: On one hand, we find that the reconstruction controls the kinetics of adatom incorporation; on the other hand, we observe that the energy gain upon surface stability can induce the reorganization of the deposited material into a crystalline structure, thus revealing that a surface-driven mechanism is able to stabilize defect-free layer deposition on Si-rich surfaces.