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First-principles study of β-AlN thin films on β-SiC(001)

We have investigated the initial stages of formation of cubic AlN films on SiC(001) by studying the energetics of possible structures. We have considered 1×1 and p(4×1) surface reconstructions for the films, and we have allowed for different interface arrangements including atomic mixing. The results of our first-principles calculations reveal that, in N-rich conditions, no two-dimensional film structure is stable. However, in Al-rich conditions, it is possible to stabilize a thick wetting layer of cubic AlN provided the proper interface mixing is achieved. The most stable AlN film exhibits a p(4×1) surface reconstruction.