Boron–oxygen complexes in Si

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Boron–oxygen complexes in Si
M. Sanati, S.K. Estreicher


Physics Department, Texas Tech University, Lubbock TX 79409, USA
Abstract
The carrier lifetime in boron-doped Czochralski Si is strongly reduced by irradiation (space-based solar cells) or illumination
(terrestrial cells). The culprits are believed to be boron–oxygen complexes. We use first-principles theory to predict the structure,
electrical activity, and stability of complexes involving substitutional or interstitial B and interstitial O or oxygen dimers. Four complexes
with comparable binding energies and thermodynamic gap levels are identified and their local vibrational modes predicted. Replacing B
with Ga yields complexes with much smaller binding energies.
r 2005 Published by Elsevier B.V.
PACS: 61.72.
y; 65.40.Gr; 71.55.Cn