Modeling the Early Stages of Oxygen Agglomeration

Abstract

The results of ab initio calculations and rate equation modeling of the early stages of oxide precipitation are compared with the results of highly sensitive FTIR spectrometry of oxygen and vacancy oxygen containing complexes in silicon after RTA treatment. The ab initio calculations have shown that the binding energy of interstitial oxygen in VOn is higher than in On for n {less than or equal to} 6. For higher n, the energy gain is comparable. The point defect species O1, O2, O3, and VO4 were detected by highly sensitive FTIR in high oxygen Czochralski silicon wafers after RTA at 1250{degree sign}C. The concentrations obtained from the ab initio modeling approach for I, V, On with n = (1-4) and VOn with n = (1-8)without fitting parameters are in good agreement with the experimental data for O1, O2, O3, and VO4 as determined by highly sensitive FTIR.