Interstitial oxygen loss and the formation of thermal double donors in Si

Abstract

The combination of first-principles total energy calculations and a general kinetic model, which takes into account all processes of association, dissociation, and restructuring, is used to study the kinetics of thermal double donors (TDDs) in silicon over the temperature range of 300–650 °C. A strong correlation is found between the formation rate of TDDs and the loss rate of interstitial oxygen atoms. Also, a close agreement with experiments is obtained. It is found that TDDs grow via consecutive reactions where fast diffusing oxygen dimers and all TDDs capture interstitial oxygen atoms.