A first-principles study was made of the energetics of thin films of the nitride on Si-terminated (00•1) SiC surfaces. It was demonstrated that there existed a vacancy-stabilized NAl wetting layer that could be obtained, on both the 3 x 3 and 2 x 2 reconstructions, via N-rich deposition of Al and N. It was shown that the second reconstruction was compatible with a non-abrupt neutral interface which promoted the formation of thick overlayers. A study of the competition between 2-dimensional and 3-dimensional growth revealed that only large islands (greater than 60nm) were stable with respect to the initial 2-dimensional phase.

R.Di Felice, J.E.Northrup, J.Neugebauer: Physical Review B, 1996, 54[24], R17351-4