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Title: Role of structural saturation and geometry in the luminescence of silicon-based nanostructured materials
Author: Zhang, R. Q.
Costa i Balanzat, Josep
Bertrán Serra, Enric
Keywords: Materials nanoestructurats
Propietats òptiques
Structure of solids and liquids
Electronic structure and electrical properties of surfaces
Optical properties
Issue Date: 1996
Publisher: The American Physical Society
Abstract: The structural saturation and stability, the energy gap, and the density of states of a series of small, silicon-based clusters have been studied by means of the PM3 and some ab initio (HF/6-31G* and 6-311++G**, CIS/6-31G* and MP2/6-31G*) calculations. It is shown that in order to maintain a stable nanometric and tetrahedral silicon crystallite and remove the gap states, the saturation atom or species such as H, F, Cl, OH, O, or N is necessary, and that both the cluster size and the surface species affect the energetic distribution of the density of states. This research suggests that the visible luminescence in the silicon-based nanostructured material essentially arises from the nanometric and crystalline silicon domains but is affected and protected by the surface species, and we have thus linked most of the proposed mechanisms of luminescence for the porous silicon, e.g., the quantum confinement effect due to the cluster size and the effect of Si-based surface complexes.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1996, vol. 53, p. 7847-7850
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Física Aplicada)

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