The diffusion of Ga in ZnO via interstitial-mediated mechanisms was investigated

by first-principles calculations. Interstitial gallium was found to be thermally

unstable and migrates easily into a neighbouring zinc lattice site with about a 0.5eV

energy barrier, so the dominant interstitial-mediated mechanisms were the kick-out

mechanisms rather than interstitial mechanisms. The energy barrier of gallium

diffusion occurring via these kick-out mechanisms was 0.84 to 1.21eV.

First-Principles Study of the Diffusion of Ga Via Interstitial-Mediated Mechanisms

in ZnO. G.Y.Huang, C.Y.Wang, J.T.Wang: Scripta Materialia, 2009, 61[3], 324-6