Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 19, Issue 46, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/19/46/466211
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Funding
- Austrian Science Fund (FWF) [F 2506, F 2505] Funding Source: researchfish
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We investigate the incorporation of group-III ( B and Al), group-IV ( C and Ge), and group-V ( N and P) impurities in Si nanocrystallites. The structural features and electronic properties of doped Si nanocrystallites, which are faceted or spherical-like, are studied by means of an ab initio pseudopotential method including spin polarization. Jahn-Teller distortions occur in the neighborhood of the impurity sites and the bond lengths show a dependence on size and shape of the nanocrystallites. We find that the acceptor ( group-III) and donor ( group-V) levels become deep as the nanocrystallites become small. The energy difference between the spin-up and spin-down levels of group-III and group-V impurities decreases as the size of the Si nanocrystallite increases and tends to the value calculated for Si bulk. Doping with carbon introduces an impurity-related level in the energy gap of the Si nanocrystallites.
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