The effect of preparation conditions on the structural and optical properties of silicon nanoparticles is investigated. Nanoscale reconstructions, unique to curved nanosurfaces, are presented for silicon nanocrystals and shown to have lower energy and larger optical gaps than bulk-derived structures. We find that high-temperature synthesis processes can produce metastable noncrystalline nanostructures with different core structures than bulk-derived crystalline clusters. The type of core structure that forms from a given synthesis process may depend on the passivation mechanism and time scale. The effect of oxygen on the optical of different types of silicon structures is calculated. In contrast to the behavior of bulklike nanostructures, for noncrystalline and reconstructed crystalline structures surface oxygen atoms do not decrease the gap. In some cases, the presence of oxygen atoms at the nanocluster surface can significantly increase the optical absorption gap, due to decreased angular distortion of the silicon bonds. The relationship between strain and the optical gap in silicon nanoclusters is discussed.
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8 June 2004
Research Article|
June 08 2004
Optical properties of passivated silicon nanoclusters: The role of synthesis
Erik W. Draeger;
Erik W. Draeger
Lawrence Livermore National Laboratory, Livermore, California 94550
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Jeffrey C. Grossman;
Jeffrey C. Grossman
Lawrence Livermore National Laboratory, Livermore, California 94550
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Andrew J. Williamson;
Andrew J. Williamson
Lawrence Livermore National Laboratory, Livermore, California 94550
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Giulia Galli
Giulia Galli
Lawrence Livermore National Laboratory, Livermore, California 94550
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J. Chem. Phys. 120, 10807–10814 (2004)
Article history
Received:
November 26 2003
Accepted:
March 18 2004
Citation
Erik W. Draeger, Jeffrey C. Grossman, Andrew J. Williamson, Giulia Galli; Optical properties of passivated silicon nanoclusters: The role of synthesis. J. Chem. Phys. 8 June 2004; 120 (22): 10807–10814. https://doi.org/10.1063/1.1738633
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