The electronic structures and X-ray photoelectron spectra of silicon models with octahedral B 6 , icosahedral B 12 , or cubooctahedral B 12 clusters are investigated using first-principles calculations. It is found that the B 6 and B 12 clusters act as double acceptors in silicon and that the simulated chemical shift of the B 1s orbital signals of the B 6 and cubo-octahedral B 12 clusters in X-ray photoelectron spectra coincides exactly with the chemical shift of B 1s experimentally observed in as-implanted silicon at an extremely high dose of boron. These results reveal that the B 6 and cubo-octahedral B 12 clusters are the origin of hole carriers in silicon. We propose a mechanism for hole generation and a physical model for boron cluster formation at implantation-induced divacancy sites and multi vacancy sites.
The electronic structure of trimer acceptor-donor complexes in silicon Si clusters is studied using the ab initio discrete variational-Xα molecular-orbital (MO) method. The trimer complexes In2D (D=phosphorus P, arsenic As, antimony Sb, or bismuth Bi) consist of two indium In acceptor elements and a centered donor element D from the group V elements. Calculations are performed under the assumption that the three atoms are arranged in the nearest neighbor substitutional trimer configuration. Results indicate that the trimer complexes act as shallower acceptors having smaller ionization activation energies than In acceptor. The potential of In2D as an acceptor in Si is then discussed and In2D is proposed as a promising acceptor for the formation of channels and source/drains in ultralarge scaled integration.
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