Boron–oxygen complexes in Si

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.