Study of the nucleation and growth of TiO_2 and ZnO thin films by means of molecular dynamics simulations

摘要

The nucleation and growth of titanium dioxide (TiO_2) and zinc oxide (ZnO) thin films on Fe_2O_3 (hematite), Al_2O_3 (α-alumina) and SiO_2 (α-quartz) are studied by molecular dynamics simulations. The results show the formation of a strong interface region between the substrate and the film in the six systems studied here. A combination of polycrystalline and amorphous phases are observed in the TiO_2 films grown on the three substrates. ZnO deposition on the Fe_2O_3 and Al_2O_3 crystals yields a monocrystalline film growth. The ZnO film deposited on the SiO_2 crystal exhibits less crystallinity. The simulation results are compared with experimental results available in the literature.