Experimental and molecular dynamics study of the growth of crystalline TiO2

Thin films of crystalline TiO2 are of high interest due to their photoactivity and photoinduced hydrophilicity. Previously, preparation of TiO2 has been described in terms of extrinsic process parameters, such as total pressure, oxygen partial pressure, or substrate bias potential. We study the grow...

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Bibliographic Details
Published in:Journal of applied physics 2012-10, Vol.112 (7)
Main Authors: Houska, J., Mraz, S., Schneider, J. M.
Format: Article
Language:English
Subjects:
Anatase
Crystal structure
Deposition
Molecular dynamics
Partial pressure
Process parameters
Rutile
Titanium dioxide
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Summary:Thin films of crystalline TiO2 are of high interest due to their photoactivity and photoinduced hydrophilicity. Previously, preparation of TiO2 has been described in terms of extrinsic process parameters, such as total pressure, oxygen partial pressure, or substrate bias potential. We study the growth of TiO2 phases, rutile and anatase, by atom-by-atom molecular dynamics simulations. We focus on the effect of intrinsic process parameters including particle energy, growth temperature, and growth template. While experiments indicate that the deposition of rutile requires higher temperatures and/or energies compared to anatase, we show that the growth of previously nucleated rutile can take place in a wider range of temperatures and energies compared to anatase. In parallel, we show relationships between crystal growth and the lateral size of a crystal. The results facilitate defining new synthesis pathways for TiO2, and constitute phenomena which may be relevant for other ceramics.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4757010