Integrated atomistic modelling of interstitial defect growth in silicon

Sangheon Lee, Robert J. Bondi, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


A new theoretical approach that combines Metropolis Monte Carlo, tight-binding molecular dynamics, and density functional theory calculations is introduced as an efficient technique to determine the structure and stability of native defects in crystalline silicon. Based on this combined approach, the growth behaviour of self-interstitial defects in crystalline Si is presented. New stable structures for small interstitial clusters (In, 5n16) are determined and show that the compact geometry appears favoured when the cluster size is smaller than 10 atoms (n10). The fourfold-coordinated dodeca-interstitial (I12) structure with C2h symmetry is identified as an effective nucleation centre for larger extended defects. This work provides the first theoretical support for earlier experiments that suggest a shape transition from compact to elongated structures around n=10. We also provide some theoretical evidence that suggests that {311} extended defects grow slowly along 233 and relatively faster along 110, which is consistent with typical defect aspect ratios observed through transmission electron microscopy.

Original languageEnglish
Pages (from-to)867-879
Number of pages13
JournalMolecular Simulation
Issue number10-11
StatePublished - Sep 2009

Bibliographical note

Funding Information:
We acknowledge Semiconductor Research Corporation (1413-001), National Science Foundation (CAREER-CTS-0449373) and Robert A. Welch Foundation (F-1535) for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.


  • Crystalline silicon
  • Integrated atomistic modelling
  • Interstitial defect growth


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