Structure and energetics of cSiaSiO2 systems: Planar interfaces and embedded Si nanocrystals

LingTi Kong and Laurent J. Lewis
Phys. Rev. B 77, 085204 – Published 11 February 2008

Abstract

We use Monte Carlo simulations to study the properties of the interfaces between cSi and aSiO2, more specifically planar interfaces and interfaces between aSiO2 and embedded Si nanocrystals (NCs). We find that the Si(111)aSiO2 interface with suboxide Si+1 only has the lowest interfacial energy among the planar cases considered. We also find that embedded NCs smaller than 20Å have even lower interfacial energy, suggesting that a faceted shape is favorable only for large NCs. No significant differences are observed between normal and twinned NCs, indicating that the experimentally observed stacking faults might result from the coalescence of small defect-free NCs.

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  • Received 23 July 2007

DOI:https://doi.org/10.1103/PhysRevB.77.085204

©2008 American Physical Society

Authors & Affiliations

LingTi Kong and Laurent J. Lewis*

  • Département de Physique et Regroupement Québécois sur les Matériaux de Pointe (RQMP), Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal, Québec H3C 3J7, Canada

  • *Corresponding author. laurent.lewis@umontreal.ca

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Vol. 77, Iss. 8 — 15 February 2008

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