Correlation between atomic structure and localized gap states in silicon grain boundaries

Fabrizio Cleri, Pawel Keblinski

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Tight-binding molecular-dynamics simulations of a typical high-energy grain boundary in silicon show that its equilibrium atomic structure is similar to that of bulk amorphous silicon and contains coordination defects. The corresponding electronic structure is also amorphouslike, displaying gap states mainly localized around the coordination defects, where large changes in the bond-hybridization character are observed. It is proposed that such coordination defects in disordered high-energy grain boundaries are responsible for the experimentally observed gap states in polycrystalline Si. © 1998 The American Physical Society.
Original languageEnglish
Pages (from-to)6247 - 6250
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
Publication statusPublished - 1998
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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