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Modélisation des effets de l'hydrogène sur la morphogenèse des nanostructures de silicium hydrogéné dans un réacteur plasma.

Abstract : This work pursues the goal of understanding mechanisms related to the morphogenesis of hydrogenated silicon nanostructures in an plasma reactor through modeling techniques. Current technologies are first reviewed with an aim to understand the purpose behind their development. Then follows a summary of the possible studies which are useful in this particular context. The various techniques which make it possible to simulate the trajectories of atoms by molecular dynamics are discussed. The quantum methods of calculation of the interaction potential between chemical species are then developed, reaching the conclusion that only semi-empirical quantum methods are sufficiently fast to be able to implement an algorithm of quantum molecular dynamics on a reasonable timescale. From the tools introduced, a reflection on the nature of molecular metastable energetical states is presented for the theoretical case of the self-organized growth of a linear chain of atoms. This model - which consists of propagating the growth of a chain by the successive addition of the atom which least increases the electronic energy of the chain - shows that the Fermi level is a parameter essential to selforganization during growth. This model also shows that the structure formed is not necessarily a total minimum energy structure. From all these numerical tools, the molecular growth of clusters can be simulated by using parameters from magnetohydrodynamic calculation results of plasma reactor modeling (concentrations of the species, interval between chemical reactions, energy of impact of the reagents...). The formation of silicon-hydrogen clusters is thus simulated by the successive capture of silane molecules. The structures formed in simulation at the operating temperatures of the plasma reactor predict the formation of spherical clusters constituting an amorphous silicon core covered by hydrogen. These structures are thus not in a state of minimum energy, contrary to certain experimental results. However, these results were obtained without taking into account the presence of atomic hydrogen in the plasma. A thorough study of the effect of atomic hydrogen on the metastable structures produced in simulation is thus carried out. The study of the interaction of atomic hydrogen on the surface of the cluster gives the possibility of finding the proportion of mechanisms (Eley-Rideal hydrogen desorption, hot atom mecanism or absorption on the surface of the cluster) in agreement with experiments on recombination on silicon surfaces. The interaction of atomic hydrogen with the surface of the clusters also induces a modification of the internal organization of the silicon atoms. The organization of the internal silicon atoms of the clusters as a function of cluster size (magic number) makes it possible to understand why the experimental observations indicate the presence of crystalline structures. Finally this study leads to the prediction of a particularly stable structure which could be used as precursor for the growth of silicon nanowires.
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Quentin Brulin. Modélisation des effets de l'hydrogène sur la morphogenèse des nanostructures de silicium hydrogéné dans un réacteur plasma.. Physique [physics]. Ecole Polytechnique X, 2006. Français. ⟨pastel-00002131⟩

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