Zirconium adsorption and incorporation on a reconstructed Al-T4 AlN(0001) surface Original Research Article

We discuss the energetic stability and electronic structure of zirconium adsorption and incorporation on a 2×2 reconstructed AlN(0001) surface. We employ density-functional theory within the generalized-gradient approximation to study such effects. First-principles total energy calculations reveal that the most stable positions of a Zr adatom on the reconstructed 2×2-T4 AlN(0001) surface are at the S1 and Sp substitutional sites. In addition, calculating the relative surface energy of several configurations, we constructed a phase diagram showing the energetically most stable surfaces as a function of the aluminium chemical potential. Based on these results, we find that incorporation at Al-substitutional sites is energetically favorable compared to adsorption on the top layers. In particular, we find that Zr-S1 and Zr-Sp structures are stable over the entire chemical potential range. This effect can lead to the formation of a non-reactive interfacial ZrN(111) layer on the AlN(0001) surface, which can offer a good interfacial combination between AlN substrate and other metal contacts, i.e. zirconium.