Computational Design of Silicon Suboxides: Chemical and Mechanical Forces on the Atomic Scale

  • Anatoli KorkinEmail author
  • Rodney J. Bartlett
  • V. V. Karasiev
  • J. C. Greer
  • T. M. Henderson
  • Gennadi Bersuker


Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si–SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si–SiO2 interface, and O vacancies in SiO2. We compare the stress–strain relation in SiO2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si–SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.


Chemical and mechanical stress Density functional theory Periodic systems Silicon suboxides Sio2 interfaces 


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Copyright information

© Springer 2006

Authors and Affiliations

  • Anatoli Korkin
    • 1
    Email author
  • Rodney J. Bartlett
    • 2
  • V. V. Karasiev
    • 2
    • 3
  • J. C. Greer
    • 4
  • T. M. Henderson
    • 4
  • Gennadi Bersuker
    • 5
  1. 1.Nano & Giga SolutionsGilbertUSA
  2. 2.Quantum Theory ProjectUniversity of FloridaGainesvilleUSA
  3. 3.Centro de Química, Instituto Venezolano de Investigaciones CientificasIVICCaracasVenzuela
  4. 4.Tyndall National InstituteLee MaltingsCorkIreland
  5. 5.SEMATECHAustinUSA

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