Electronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
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