STRUCTURAL MODELS FOR EPITAXY OF HEXAGONAL PHASES OF BORON-NITRIDE ONSI(001)

Interface models for matching either w-BN or h-BN layers to an Si(001) substrate, are considered. Aligning the [2 - 1 - 10] direction of h-B N (or equivalently the [- 1 - 120] direction in w-BN) along [1 - 10] o f the Si(001), chemical saturation of interface bonds can be achieved. For h-BN, orientations of the basal plane parallel and perpendicular to the surface are both considered. The total energy of atomic cluster s constructed to represent these models, are calculated using the AMl quantum chemical Hamiltonian, and atomic geometries optimised allowing full symmetric relaxation of interface atoms. Only the perpendicular h-BN basal plane model is found to be energetically favourable compare d to earlier calculations for cubic boron nitride. (C) 1997 Published by Elsevier Science S.A.