Abstract
We investigate the incorporation of group-III (B and Al), group-IV (C and Ge), andgroup-V (N and P) impurities in Si nanocrystallites. The structural features and electronicproperties of doped Si nanocrystallites, which are faceted or spherical-like, are studiedby means of an ab initio pseudopotential method including spin polarization.Jahn–Teller distortions occur in the neighborhood of the impurity sites and the bondlengths show a dependence on size and shape of the nanocrystallites. We findthat the acceptor (group-III) and donor (group-V) levels become deep as thenanocrystallites become small. The energy difference between the spin-up andspin-down levels of group-III and group-V impurities decreases as the size of the Sinanocrystallite increases and tends to the value calculated for Si bulk. Doping with carbonintroduces an impurity-related level in the energy gap of the Si nanocrystallites.
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