The combination of first-principles total energy calculations and a general kinetic model, which takes into account all processes of association, dissociation, and restructuring, was used to study the kinetics of thermal double donors in Si at 300 to 650C. A strong correlation was found between the formation rate of thermal double donors and the loss rate of interstitial O atoms. Also, a close agreement with experiments was obtained. It was found that thermal double donors grow via consecutive reactions where fast diffusing O dimers and all thermal double donors captured interstitial O atoms.

Interstitial Oxygen Loss and the Formation of Thermal Double Donors in Si. Y.J.Lee, J.Von Boehm, R.M.Nieminen: Applied Physics Letters, 2001, 79[10], 1453-5