Ab initio calculations of the β-SiC(001)/Al interface

The beta-SiC/Al interface has been studied using the ab initio pseudopotential method, the conjugate-gradient technique proposed by Bylander, Kleinman, and Lee [Phys. Rev. B 42, 1394 (1990)], and Troullier-Martins soft pseudopotentials [Phys. Rev. B 43, 8861 (1991)]. Ionic and electronic structures at the interface, local density of states, Schottky-barrier heights, and bond adhesion between the two materials were determined for both the silicon-terminated and carbon-terminated interfaces. Results show a distinct difference between the Al-Si and the Al-C interactions effecting all aspects of the chemical bond, as well as bond adhesion. However, bond adhesion for both the Si-terminated and C-terminated interfaces is substantially greater than for nonreactive interfaces such as MgO/Al.