It was pointed out that substitutional incorporation of C into Si (or SiGe) was desirable for certain applications, but that this depended critically upon film deposition and growth conditions. Recent developments in understanding C incorporation mechanisms in Si, achieved by using atomic-level ab initio calculations, were described here. Both substitutional and interstitial incorporation mechanisms were clarified on the basis of results on C adsorption and diffusion on (001) surfaces and sub-surfaces. The predicted favourable deposition and growth conditions were consistent with experiment.

C Incorporation Mechanisms on Si(001) Investigated by ab initio Calculations. C.L.Liu, L.Borucki, T.Merchant, M.Stoker, A.Korkin: Physical Review B, 2000, 62[8], 5021-7