Ab initio calculations of SiC/metal interfaces

The SiC(001)/Al and SiC(001)/Ti interfaces have been studied using the ab initio pseudopotential method. For each system, the C-terminated and Si-terminated interfaces have quite different features from each other, such as atomic configurations, bonding nature, bond adhesion and electronic properties. For the C-terminated interface of the SiC/Al system, the C-Al bond with covalent and ionic characters generates large adhesive energy as well as large interfacial dipole, which greatly affects the Schottky-barrier height. For the C-terminated interface of the SiC/Ti system, the interfacial C and Ti layers have features rather similar to TIC compounds because of the strong covalent interactions between C 2p and Ti 3d orbitals.