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Lacunes chargées, étude dans des nano-agrégats de silicium

Abstract : In this work we have studied Si clusters with point defects in various charged states. Point defects in semiconductors affects the electronic structure of the material introducing new energy levels and consequently new modes of transport.Detailed study of the point defects have been undertaken in various approaches. The most common practice is to usesuper-cell calculations under the framework of Density Functional Theory with Periodic Boundary Conditions (PBC). Inthis formalism there are a lot of factors like defect-defect interactions, image charge interactions, that are to be correctedfor to achieve the " artefact-free" results. In this study we have used Free Boundary Conditions with nano-clusters of Sipassivated with Hydrogen at the surface. Previous works have undertaken in detail the geometrical effects in the nanoclusters. But a complete picture of the electrostatics and its effect on the energy states demand a complete study. Hence inour calculations we take another approach, devoid of the correction factors for cases with PBC, and produce an alternativeway to calculate the formation energy of the defects. We have described the formation and stability of the defects invarious charged states and provided with a detailed analysis of the properties pertaining to the nano-scale size. Finallymigration parameters are provided with respect to the charge states of the defects. Our results are also compared with thePBC calculations with critical discussions.
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Submitted on : Tuesday, October 23, 2012 - 3:42:11 PM
Last modification on : Friday, March 25, 2022 - 9:42:57 AM
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Arpan Deb. Lacunes chargées, étude dans des nano-agrégats de silicium. Autre [cond-mat.other]. Université de Grenoble, 2012. Français. ⟨NNT : 2012GRENY027⟩. ⟨tel-00744666⟩

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