Ab initio calculation on group III ad-atoms diffusion on non-polar gallium nitride surface

摘要

In order to understand the diffusion of group III ad-atoms (Al, Ga, In) on non-polar gallium nitrides surface, the first-principles calculations were performed using the Car-Parrinello molecular dynamics (CPMD) method. Our calculation results reveal that diffusion barriers of Aluminum ad-atom on non-polar gallium nitride surface is anisotropy, while the diffusion barriers of Gallium and Indium ad-atoms are isotropic.