• density functional theory;
  • chemisorption;
  • surface stability;
  • phase diagram;
  • AIN


Ab-initio density functional theory calculations are carried out to investigate the role of zirconium (Zr) impurity atoms during AlN(0001) surface growth. Adsorption and diffusion of Zr atoms on AlN(0001)-2 × 2 surface is examined and it is shown that Zr atoms preferentially adsorb at the T4 sites at low and high coverage (from 1/4 up to 1 monolayer). We found that the Zr adatom diffusion energy barrier between the T4 and H3 sites is around ∼0.4 eV, which is an indication of a significant Zr adatom diffusion on this surface. In addition, calculating the relative surface energy of several configurations and various Zr concentrations, we constructed a phase diagram showing the energetically most stable surfaces as a function of the Zr and Al chemical potentials. Based on these results, we find that incorporation of Zr adatoms in the Al-substitutional site is energetically more favorable compared with the adsorption on the top layers. This effect leads 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.