Interfacial potentials for Al/SiC(111).

To study the metal/semiconductor interface by means of atomistic simulation, an effective interfacial potential is an important issue. In this work, ab initio adhesive energies are used to derive interfacial potentials for the Al/SiC(111) interface. In order to describe the directional covalent bonds at the interface, we suggest a potential model comprising both two-body and three-body terms. The former is a parameter-free potential obtained by a lattice inversion method and the latter is assigned in modified Stillinger-Weber potential form. The obtained potentials are used to study the position of misfit dislocations in the Al/SiC(111) interface. There is a coherent Al interlayer on the interface plane and the dislocation appears on the Al side.