Energetics of AlN thin films and the implications for epitaxial growth on SiC

Abstract
We present an ab initio study of the energetics of thin films of AlN on the Si-terminated SiC(0001) surface. We demonstrate the existence of a vacancy-stabilized NAl wetting layer that can be obtained in both the 3×3 and 2×2 reconstructions through an N-rich deposition of Al and N. We show that the latter reconstruction is compatible with a nonabrupt neutral interface which promotes the formation of thick overlayers. Our study of the competition between two-dimensional and three-dimensional growth reveals that only large islands (rc>~60 Å) are stable with respect to the initial two-dimensional phase.