Aggregation kinetics of thermal double donors in silicon

A general kinetic model based on accurate density-functional-theoretic tota l-energy calculations is introduced to describe the aggregation kinetics of oxygen-related thermal double donors (TDD's) in silicon. The calculated ki netics, which incorporates the reactions of associations, dissociations, an d isomerizations of all relevant oxygen complexes, is in agreement with exp erimental annealing studies. The aggregation of TDD's takes place through p arallel-consecutive reactions where both mobile oxygen dimers and fast migr ating chainlike TDD's capture interstitial oxygen atoms.