First-principles calculations of interstitial boron in silicon
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© 2000 American Physical Society (APS). This is the accepted version of the following article: Hakala, M. & Puska, M. J. & Nieminen, Risto M. 2000. First-principles calculations of interstitial boron in silicon. Physical Review B. Volume 61, Issue 12. 8155-8161. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.61.8155, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.61.8155.
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en
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8155-8161
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Physical Review B, Volume 61, Issue 12
Abstract
We 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.Description
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Hakala, M. & Puska, M. J. & Nieminen, Risto M. 2000. First-principles calculations of interstitial boron in silicon. Physical Review B. Volume 61, Issue 12. 8155-8161. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.61.8155.