Interaction between interstitials and arsenic-vacancy complexes in crystalline silicon

Scott A. Harrison, Thomas F. Edgar, Gyeong S. Hwang

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18 Scopus citations


Using density functional theory calculations, we have examined the interaction of interstitials with various arsenic-vacancy complexes and compared these events to interstitial-vacancy (I-V) interactions. We find that the vacancy of Asm V (m=1-4) and Asm V2 (m=2,3) complexes is easily annihilated by I-V recombination, with barriers of 0-0.08 eV and 0.16-0.21 eV, respectively, for the mono- and the di-vacancy associated complexes. The energy gain from the I-V recombination turns out to be significant (>1.3 eV), 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 suggests that interstitials may play an important role in As transient enhanced diffusion and agglomeration, especially at the early stage of postimplantation thermal annealing. We present the reaction paths and bonding mechanisms for the vacancy annihilation of Vn and AsmVn clusters by I-V recombination.

Original languageEnglish
Pages (from-to)4935-4937
Number of pages3
JournalApplied Physics Letters
Issue number21
StatePublished - Nov 2004

Bibliographical note

Funding Information:
We greatly acknowledge the Welch Foundation (Grant No. F-1535) for their financial support. One of the authors (S.A.H.) thanks the NSF for support in the form of a graduate research fellowship. All our calculations were performed using supercomputers at the Texas Advanced Computing Center at the University of Texas at Austin.


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