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 and x-ray photoelectron spectra of silicon with octahedral B 6 clusters are investigated using first-principles calculations. It is found that the B 6 clusters act as double acceptors in silicon and that the simulated chemical shift of the B 1s orbital signals of the B 6 clusters in x-ray photoelectron spectra coincides 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 clusters are the origin of hole carries. We propose a mechanism of hole generation and a model of B 6 cluster formation at implantation-induced divacancy sites.
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