A hetero-epitaxial growth model of the ZnO film on sapphire(001) was calculated by using a plane wave ultrasoft pseudopotential method based on the density functional theory. A strong chemical adsorption on the sapphire(00•1) was observed. It was found that interfacial atoms have different diffusivity at 400, 600 and 800C. The temperature had a decisive effect on the surface and interface structures of ZnO/α-Al2O3(00•1) and on the growth mode of ZnO thin films. In the whole process of the adsorption and growth of ZnO, the diffusivity of O atoms was higher than that of Zn, and the interlayer diffusion had an important impact on growth of the thin films. There were two growth modes of ZnO on sapphire(00•1), which was further demonstrated by theoretical calculation. It could be observed from the calculation that the vacancies of Zn where the atomic layer was near to the α-Al2O3(00•1) surface was more than that of O atoms.

Dynamics of Diffusion and Adsorption: ZnO/α-Al2O3(0001). Chun, Y., Li, Y.R., Yi, Y.: Modern Physics Letters B, 2007, 21[11], 645-54