Reconstructions on AlN Nonpolar Surfaces in the Presence of Hydrogen

Abstract

Structures and stability of nonpolar AlN(11̄00) and (112̄0) surfaces under hydrogen rich conditions are theoretically investigated by performing total-energy calculations within the density functional theory. The calculated surface energies demonstrate that several hydrogen incorporated structures are favorable depending on the chemical potentials of constituting elements. However, H atoms desorb and the relaxed ideal surfaces are stabilized even under the metal–organic vapor-phase expitaxy growth. These results suggest that the growth processes on AlN nonpolar surfaces are quite different from those of polar surfaces.