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Electronic and Optical Properties of Si/SiO2 Superlattices from First Principles: Role of Interfaces.

Published online by Cambridge University Press:  21 March 2011

Pierre Carrier ,
Gilles Abramovici ,
Laurent J. Lewis  and
M. W. C. Dharma-wardana
Pierre Carrier
Affiliation:
Département de Physique et Groupe de Recherche en Physique et Technologie des Couches Minces (GCM), Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal, Québec, CanadaH3C 3J7
Gilles Abramovici
Affiliation:
Département de Physique et Groupe de Recherche en Physique et Technologie des Couches Minces (GCM), Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal, Québec, CanadaH3C 3J7 Laboratoire de Physique des Solides, associé au C.N.R.S., Université Paris Sud, Centre d'Orsay, 91405 Orsay, France
Laurent J. Lewis
Affiliation:
Département de Physique et Groupe de Recherche en Physique et Technologie des Couches Minces (GCM), Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal, Québec, CanadaH3C 3J7
M. W. C. Dharma-wardana
Affiliation:
Institute for Microstructural Sciences, National Research Council, Ottawa, CanadaK1A 0R6
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Abstract

The observation of intense luminescence in Si/SiO2 superlattices (SLs) has lead to new theoretical research on silicon-based materials. We have performed first-principles calculations using three Si/SiO2 SL models in order to examine the role of interfaces on the electronic structure and optical properties. The first two models are derived directly from crystalline structures and have simple interfaces. These models have been studied using the full-potential, linearized-augmented-plane-wave method, in the local-density-approximation (LDA). The optical absorption within the interband transition theory (excluding excitonic effects) have been deduced. The Si(001)-SiO2 interface structure is shown to affect the optical behaviour. Following these observations, we have considered a more realistic, fully-relaxed model. The projector-augmented-wave method under the LDA is used to perform the structural relaxation as well as band structure and optical calculations. The role of confinement on the energy gap is studied by inserting additional silicon slabs into the supercell. Direct energy gaps are observed and the energy gap is found to decrease with increasing silicon slab thickness, as observed experimentally. The role of the interface has been considered in more details by studying the contribution to the energy gap of Si atoms having different oxidation patterns; partially oxidized Si atoms at the interface, as well as Si atoms inside the Si layer, are shown to contribute to the transitions at the energy gap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA4.10
Copyright
Copyright © Materials Research Society 2001

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