Atomic structure and stability of AlN(0001) and (000̱1) surfaces

Abstract

We report first-principles calculations of the relative formation energies for possible reconstructions of the AlN(0001) and AlN(000̱1) surfaces. Structural models with 2×2 symmetry and satisfying the electron counting rule, as well as metallic surfaces with 1×1 symmetry, have been considered. For AlN(0001) both Al-T4 and N-H3 adatom models are stable within the allowed range of the Al and N chemical potential: the N-adatom structure is stable in N-rich conditions and the Al-adatom structure is most stable in Al-rich conditions. For the AlN(000̱1) surface the 2×2 Al-H3 adatom model is stable in N-rich conditions, while under Al-rich conditions a one-monolayer adlayer of Al is favored.