Ab initio calculations of 3C-SiC(111)/Ti polar interfaces

Ab initio pseudopotential calculations of the 3C-SiC(111)/Ti polar interface have been performed. The C-Ti bond at the C-terminated interface has strong p-d covalent interactions between C-2p and Ti-3d orbitals while the Si-Ti bond at the Si-terminated interface has metallic behaviour. Adhesive energy values for the Si- and the C-terminated interface are 4.673 and 5.213 Jm^-2. The calculated value of the p-type Schottky-barrier height are different for each interface due to the difference of atomic and electronic structure between the interfaces