The formation kinetics of thermal double-donors were studied by using a general kinetic model with parameters based upon accurate ab initio total-energy calculations. The kinetic model included all of the relevant association, dissociation and restructuring processes. The simulated kinetics agreed qualitatively (and, in most cases, quantitatively) with experimentally found consecutive kinetics of thermal double-donors. It also supported an earlier attribution of the ring-type O chains to thermal double-donors. It was demonstrated, using the kinetic model, that the most common assumption - that only the O2 dimer acted as a fast-diffusing species - would lead to an unrealistic steady increase in the concentration of O3. The neglect of restructuring processes led to an anomalous increase in O dimers and negligible concentrations of thermal double-donors. The capture of interstitial O atoms by diffusing O chains and the escape of interstitial O atoms from the chains fully dominated the formation kinetics.

Simulation of the Kinetics of Oxygen Complexes in Crystalline Silicon. Y.J.Lee, J.von Boehm, R.M.Nieminen: Physical Review B, 2002, 66[16], 165221 (11pp)