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Electronic properties of phosphorus donors in hydrogenated silicon nanocrystals are investigated using a real-space ab initio pseudopotential method for systems with up to 500 atoms. We present calculations for the ionization energy, binding energy, and electron density associated with the doped nanocrystal. We find that the ionization energy for the nanocrystal is virtually independent of size. This behavior may be attributed to localization of the electron around the impurity site owing to a large electron-impurity interaction within confined systems. In contrast to this result, the calculated hyperfine splitting exhibits a strong size dependence. For small nanocrystals it greatly exceeds the bulk value. This finding agrees with recent experimental measurements.
Melnikov et al. (Wed,) studied this question.