Growth dynamics of hydrogenated silicon nanoparticles under realistic conditions of a plasma reactor

TitleGrowth dynamics of hydrogenated silicon nanoparticles under realistic conditions of a plasma reactor
Publication TypePalaiseau Article
Acknowledgements

To be filled in

Author Address

Vach, H (Reprint Author), Ecole Polytech, UMR 7647, LPICM, F-91128 Palaiseau, France. Ecole Polytech, UMR 7647, LPICM, F-91128 Palaiseau, France. Univ Paris 13, LIMHP, F-93430 Villetaneuse, France. Ecole Polytech, Solides Irradies Lab, F-91128 Palaiseau, France.

DOI10.1016/j.commatsci.2004.07.010
Vach, H, Brulin, Q, Chaabane, N, Novikova, T, Cabarrocas, PRI, Kalache, B, Hassouni, K, Botti, S, Reining, L
Year of Publication2006
JournalComp. Mat. Science
Volume35
URLhttp://dx.doi.org/10.1016/j.commatsci.2004.07.010
Keywordspaper, silicon; hydrogen; plasma; PECVD; fluid dynamics model; time-dependent DFT; semiempirical molecular dynamics simulations; cluster growth dynamics; crystallization; absorption spectrum; nanostructures; polymorphous silicon; solar cells
Abstract

We present results of an extensive numerical study that was motivated by the experimental problem to understand under which conditions SinHm nanoparticles deposited by plasma enhanced chemical vapor deposition (PECVD) take an amorphous or a crystalline structure. A crystalline structure of those particles is crucial, for example, for the electrical properties and lifetime of polymorphous solar cells. First, we use a fluid dynamics model to characterize the experimentally employed silane plasma. The resulting relative densities for all plasma radicals, their temperatures, and their collision interval times are then used as input data for detailed semiempirical quantum molecular dynamics simulations. As a result the growth dynamics of nanometric hydrogenated silicon SinHm clusters is simulated starting out from the collision of individual SiHx radicals under the plasma conditions derived above. We demonstrate how the details of the plasma determine the amorphous or crystalline character of the forming nanoparticles. Finally, we show a preliminary absorption spectrum based on ab initio time-dependent DFT calculations for a crystalline Si10H16 cluster to demonstrate the possibility to monitor the cluster growth in situ. (c) 2005 Elsevier B.V. All rights reserved.

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