First-principles calculations of interstitial boron in silicon

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorHakala, M.
dc.contributor.authorPuska, M.J.
dc.contributor.authorNieminen, R.M.
dc.contributor.departmentDepartment of Applied Physics
dc.date.accessioned2018-05-22T14:41:49Z
dc.date.available2018-05-22T14:41:49Z
dc.date.issued2000-03-15
dc.description.abstractWe perform first-principles total-energy calculations to identify the stable and metastable configurations of interstitial B in Si. We calculate formation energies and ionization levels for several equilibrium ionic configurations in different possible charge states. In all charge states the ground state consists of a B atom close to a substitutional site and a Si self-interstitial nearby. The binding energy of the self-interstitial to the substitutional B is, however, rather weak, of the order of 0.2–0.3 eV. The ground state has negative-U properties in accordance with experiments. We find several charge-state-dependent metastable configurations of interstitial B energetically close to the ground state. We discuss on the basis of formation energies the role of excess Si interstitials in the activation of B diffusion and the charge-assisted transport mechanism in the activation of B diffusion.en
dc.description.versionPeer revieweden
dc.format.extent7
dc.format.extent8155-8161
dc.format.mimetypeapplication/pdf
dc.identifier.citationHakala , M , Puska , M J & Nieminen , R M 2000 , ' First-principles calculations of interstitial boron in silicon ' , Physical Review B , vol. 61 , no. 12 , pp. 8155-8161 . https://doi.org/10.1103/PhysRevB.61.8155en
dc.identifier.doi10.1103/PhysRevB.61.8155
dc.identifier.issn2469-9950
dc.identifier.issn1550-235X
dc.identifier.otherPURE UUID: 8b6e8ca0-bfd7-421e-a245-172b501f30d3
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/8b6e8ca0-bfd7-421e-a245-172b501f30d3
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/14678729/PhysRevB.61.8155.pdf
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/31029
dc.identifier.urnURN:NBN:fi:aalto-201805222469
dc.language.isoenen
dc.relation.ispartofseriesPHYSICAL REVIEW Ben
dc.relation.ispartofseriesVolume 61, issue 12en
dc.rightsopenAccessen
dc.titleFirst-principles calculations of interstitial boron in siliconen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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