First-principles calculations of interstitial boron in silicon

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2000-03-15

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en

Pages

7
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.

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Hakala , 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.61.8155