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Multi-scale modelling of silicon nanocrystal synthesis by Low Pressure Chemical Vapor Deposition.

Zahi, Ilyes and Mur, Pierre and Blaise, Philippe and Estève, Alain and Djafari-Rouhani, Mehdi and Vergnes, Hugues and Caussat, Brigitte Multi-scale modelling of silicon nanocrystal synthesis by Low Pressure Chemical Vapor Deposition. (2011) Thin Solid Films, 519 (22). 7650-7658. ISSN 0040-6090

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Official URL: http://dx.doi.org/10.1016/j.tsf.2011.05.016


A multi-scale model has been developed in order to represent the nucleation and growth phenomena taking place during silicon nanocrystal (NC) synthesis on SiO2 substrates by Low Pressure Chemical Vapor Deposition from pure silane SiH4. Intrinsic sticking coefficients and H2 desorption kinetic parameters were established by ab initio modelling for the first three stages of silicon chemisorption on SiO2 sites, i.e. silanol Si―OH bonds and siloxane Si―O―Si bridges. This ab initio study has revealed that silane cannot directly chemisorb on SiO2 sites, the first silicon chemisorption proceeds from homogeneously born unsaturated species like silylene SiH2. These kinetic data were implemented into the Computational Fluid Dynamics Fluent code at the industrial reactor scale, by activating its system of surface site control in transient conditions. NC area densities and radii deduced from Fluent calculations were validated by comparison with experimental data. Information about the deposition mechanisms was then obtained. In particular, hydrogen desorption has been identified as the main limiting step of NC nucleation and growth, and the NC growth rate highly increases with run duration due to the autocatalytic nature of deposition.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://dx.doi.org/10.1016/j.tsf.2011.05.016
HAL Id:hal-03544473
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Commissariat à l'Energie Atomique et aux énergies alternatives - CEA (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:26 Aug 2011 12:26

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