"Effect of backbond oxidation on silicon nanocrystallites",
L.E. Ramos, J. Furthmüller, and F. Bechstedt,
Phys. Rev. B 70, 033311 (2004).

We employ density functional calculations to study properties of Si nanocrystals after backbond oxidation in comparison to the ones passivated with hydrogen or hydroxyl. Structural parameters, pair excitation energies, quasiparticle gaps, and electrostatic potentials vary significantly in dependence on degree of oxidation and surface passivation. The variations are discussed within a quantum confinement picture. Blueshifts and redshifts observed in photoluminescence are related to the size of the Si nanocrystallite cores and the oxygen incorporation via passivation with group OH or oxidation.