Electronic structure of nanocrystalline/amorphous silicon: a novel quantum size effect

We report a pseudopotential calculation of a model nanocrystalline Si embedded in amorphous Si up to 13 824 atoms and show a novel quantum size effect in this model system. This large scale pseudopotential calculation has been made possible by a real-time real-space higher-order finite difference me...

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Bibliographic Details
Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 1998-02, Vol.51 (1), p.146-149
Main Authors: Nomura, S, Iitaka, T, Zhao, X, Sugano, T, Aoyagi, Y
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Exact sciences and technology
Nanocrystal
Physics
Pseudopotential
Silicon
Size effect
Theories and models of many electron systems
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Summary:We report a pseudopotential calculation of a model nanocrystalline Si embedded in amorphous Si up to 13 824 atoms and show a novel quantum size effect in this model system. This large scale pseudopotential calculation has been made possible by a real-time real-space higher-order finite difference method. It is shown that the peaks at around −1 and −2 eV shift to higher energy with decrease in size of nanocrystalline phase.
ISSN:0921-5107
1873-4944
DOI:10.1016/S0921-5107(97)00248-1