Theoretical Investigation of Nitrogen-Doping Effect on Native Defect Aggregation Processes in Silicon

摘要

We theoretically investigated interactions between nitrogen (N) atoms and Si native defects, vacancy (V) and interstitial (I), by using first-principles calculations in order to shed light on the nitrogen-doping effect on the defect aggregation processes. Stabilities of various N-I and N-V complexes are examined by calculating the total energy. We found that N atoms form stable complexes with both of V and I. The formation of such stable complexes reduces the effective concentrations of the native defects, resulting in the suppression of aggregation processes of V and I.