Abstract
On the basis of the first-principles total-energy calculations within the density-functional theory, the surface formation energies and the charge density differences of AlN (0001) and (000−1) polar surfaces with an In-, Al-, or N-adlayer have been studied. The results show that In presents surfactant effect on AlN (0001) but does not behave as such on AlN (000−1), which is the same as the case of GaN. The surfactant effect of In is attributable to the much weaker In−Al bond than the Al−N bond on the Al-polar AlN surface and the bigger average diffusion coefficient for Al atoms on the Al-polar AlN surface with In-adlayer according to the calculated charge density differences and diffusion barriers, respectively.
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