Carbon defects and defect reactions in silicon

The energies of carbon defects in silicon are calculated, using an empirical classical potential, and used to infer defect properties and reactions. Substitutional carbon is found to react with silicon interstitials, with the carbon ‘‘kicked out’’ to form a (100) split interstitial. This interstitial can in turn bind to a second substitutional carbon, relieving stress, in three configurations with similar energies. The results here accord well with a variety of experimental data, including defect structures, activation energies for defect motion, and coupling to strain. A discrepancy with the accepted values for carbon solubility in silicon suggests a reinterpretation of the experimental data.