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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Lee, Young Joo
dc.contributor.author von Boehm, J.
dc.contributor.author Pesola, M.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-08-11T09:02:13Z
dc.date.available 2015-08-11T09:02:13Z
dc.date.issued 2002
dc.identifier.citation Lee, Young Joo & von Boehm, J. & Pesola, M. & Nieminen, Risto M. 2002. First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon. Physical Review B. Volume 65, Issue 8. 085205/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.085205. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17363
dc.description.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 1.9–2.5 eV. 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. en
dc.format.extent 085205/1-12
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 65, Issue 8
dc.rights © 2002 American Physical Society (APS). This is the accepted version of the following article: Lee, Young Joo & von Boehm, J. & Pesola, M. & Nieminen, Risto M. 2002. First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon. Physical Review B. Volume 65, Issue 8. 085205/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.085205, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.085205. en
dc.subject.other Physics en
dc.title First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword silicon en
dc.subject.keyword oxygen complexes en
dc.identifier.urn URN:NBN:fi:aalto-201508113983
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.65.085205
dc.type.version Final published version en


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