Nitrogen Adatom Diffusion on a Ga-Rich GaN (0001) Surface

The diffusion of N adatoms on a Ga-rich GaN(0001) surface has been studied using density-functional theory. The configuration of Ga adatoms on a Ga-rich GaN surface has been identified. The first adlayer Ga adatoms are on top of the terminating substrate Ga atoms, and the outmost adlayer Ga adatoms exist randomly at the T₄ or H₃ sites. A very different diffusivity of N adatoms on a Ga-rich GaN(0001) surface has been found. The excess Ga adatoms on a GaN(0001) surface reduce the diffusion barrier by 0.75 eV and influence the migration path. It seems that bilayer Ga adatoms are helpful for N atom diffusion.