"Reduced influence of defects on oxidized Si nanocrystallites",
L.E. Ramos, J. Furthmüller, and F. Bechstedt,
Phys. Rev. B 71, 035328 (2005).

The influence of single-atomic-species and oxygen-related defects termination on the electronic properties of silicon nanocrystallites covered with a complete oxide shell are studied by means of density-functional theory and local-density approximation. The oxide shell is analysed in more detail to study the influence of oxygen-related defects (oxygen vacancy, double-bonded oxygen, hydroxyl group) and single terminations (S, Cl, F) on the electronic and optical properties of the nanocrystallites. In contrast to the case of Si nanocrystallites passivated with hydrogen, the effect of these defects is drastically reduced in the presence of an oxide shell, leading to no defect level in the gap.