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Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations |
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| Authors: | Neyda Baguer Violeta Georgieva Lazaro Calderin Ilian T Todorov Sake Van Gils Annemie Bogaerts |
| Institution: | 1. Research group PLASMANT, Department of Chemistry, University of Antwerp (UA), Universiteitsplein 1, Antwerp B-2610, Belgium;2. Department of Physics, Queen''s University, Kingston, Ontario, Canada K7L 3N6;3. STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom;4. OCAS, Arcelor Research Industry Ghent, Surface Functionalisation, John Kennedylaan 3, B-9060 Zelzate, Belgium;5. FLAMAC (Flanders Materials Centre), Technologiepark 903, B-9052 Zwijnaarde, Belgium |
| Abstract: | The nucleation and growth of titanium dioxide (TiO2) and zinc oxide (ZnO) thin films on Fe2O3 (hematite), Al2O3 (α-alumina) and SiO2 (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 TiO2 films grown on the three substrates. ZnO deposition on the Fe2O3 and Al2O3 crystals yields a monocrystalline film growth. The ZnO film deposited on the SiO2 crystal exhibits less crystallinity. The simulation results are compared with experimental results available in the literature. |
| Keywords: | 68 55 A&minus 31 15 xv 81 15 Aa |
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