First-principles study of migration, restructuring and dissociation energies of oxygen complexes in silicon

Y.-J. Lee, J. von Boehm, M. Pesola, R.M. Nieminen

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Abstract

Migration, restructuring, and dissociation energies of oxygen complexes in silicon are studied theoretically through density-functional total-energy calculations. We find that the stablest oxygen complexes are straight chains that also have the lowest migration energies. The calculated migration energies decrease from 2.3 eV for an interstitial oxygen atom (Oi) to low values of 0.4–1.6 eV for O2–O9 chains and 1.9–2.2 eV for longer chains. The oxygen chains (which are thermal double donors) are expected to grow so that the migrating oxygen chains capture less-mobile but abundant Oi’s: On+Oi→On+1. Restructuring energies of chains with a side Oi into straight oxygen chains are 1.9–2.5eV. Restructuring gives an essential contribution to the fast diffusion. We find that the shorter O2–O9 chains dissociate primarily by ejecting one of the outermost oxygen atoms.
Original languageEnglish
Article number085205
Pages (from-to)1-12
JournalPhysical Review B
Volume65
Issue number8
DOIs
Publication statusPublished - 2002
MoE publication typeA1 Journal article-refereed

Keywords

  • Thermal Double Donors

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