Using density functional theory calculations, the interaction of interstitials with various As-vacancy complexes was examined and compared with interstitial-vacancy (I-V) interactions. It was found that the vacancy of AsmV (m = 1–4) and AsmV2 (m = 2,3) complexes was easily annihilated by I-V recombination, with barriers of 0–0.08eV and 0.16–0.21eV, respectively, for the mono- and the di-vacancy associated complexes. The energy gain from the I-V recombination turns out to be significant (> 1.3eV), implying that As would remain more favorably as Asn (or AsmIn) complexes, rather than as AsmVn in the presence of a large amount of excess interstitials. This suggested that interstitials may play an important role in As transient enhanced diffusion and agglomeration, especially at the early stage of post-implantation thermal annealing. The reaction paths and bonding mechanisms were presented for the vacancy annihilation of Vn and AsmVn clusters by I-V recombination.

Interaction between Interstitials and Arsenic-Vacancy Complexes in Crystalline Silicon. S.A.Harrison, T.F.Edgar, G.S.Hwang: Applied Physics Letters, 2004, 85[21], 4935-7