Energetics of AlN thin films on the Al2O3(0001) surface

Abstract
We present an ab initio study of the energetics and atomic structure of films consisting of approximately 1 bilayer of AlN on the c-plane sapphire surface. We show that these films are unstable with respect to three-dimensional islands, and we attribute this instability to both strain and chemical mismatch between the oxide and the nitride. The relative stability of the AlN films depends on the chemical potentials of Al and N. Films having (0001) polarity are expected to form under Al-rich conditions. Films with (0001̄) polarity appear to form only for undersaturation conditions of bulk AlN in the initial stages of growth.