First-principles calculations were made of the structure and energetics of small B-C-interstitial and C-interstitial clusters in Si, and a respective continuum model was proposed for the nucleation, growth and dissolution of these clusters. To test the calculations, secondary-ion mass spectra of B and C in a SiGeCB system, which the model reproduced well, were also measured. For the considered concentration regime, rapid C diffusion, nearly immobile B, and undersaturation of Si self-interstitials was found which resulted mainly from 2 clusters which were suggested by the ab initio results: the di-carbon-interstitial cluster and the B-C-interstitial cluster.

Ab Initio Modelling and Experimental Study of C–B Interactions in Si. C.L.Liu, W.Windl, L.Borucki, S.Lu, X.Y.Liu: Applied Physics Letters, 2002, 80[1], 52-4