Hybrid functional calculations within density functional theory were carried out to investigate the electronic structure of B-interstitial clusters. A one-parameter hybrid functional was chosen was to give accurate results for the whole electronic structure (including the gap) and the elastic properties of crystalline Si. It was shown that this approach provides dependable defect level positions in the gap. Investigation of the B+vacancy and B+self-interstitial centers gave a consistent description of the experimentally observed G10 and G28 centers. The electronic structure of B-interstitial clusters, which may affect the activation rate of B implantation, were reported. The one-electron level positions of isolated BnIm defects were given.

Electronic Structure of Boron-Interstitial Clusters in Silicon. P.Deák, A.Gali, A.Sólyom, A.Buruzs, T.Frauenheim: Journal of Physics - Condensed Matter, 2005, 17[22], S2141-53