First-principles calculations of interstitial boron in silicon

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2000
Major/Subject
Mcode
Degree programme
Language
en
Pages
8155-8161
Series
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
Keywords
silicon, boron, formation energies, ionization levels
Other note
Citation
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.