Local density functional calculations were used to predict and compare the properties of the two distinct interstitial boron-interstitial oxygen (BiOi) complexes recently reported in the literature. The electronic and free energies, as well as the small transformation barrier, suggested that both forms of the defect were present at the temperature at which the defect forms. The vibrational spectra of the defects were predicted. The electrical levels of the defect were calculated and compared to experimental data. The existence of two forms of the BiOi defect may had implications for the lifetime degradation of space-based Czochralski-silicon solar cells.

First-Principles Investigation of a Bistable Boron-Oxygen Interstitial Pair in Si. A.Carvalho, R.Jones, M.Sanati, S.K.Estreicher, J.Coutinho, P.R.Briddon: Physical Review B, 2006, 73[24], 245210 (7pp)