Ab-initio calculations of the electronic properties of silicon nanocrystals: Absorption, emission, stokes shift

The structural, optical and electronic properties of silicon nanocrystals are investigated as a function of the dimension as well as the surface passivation. Both the ground- and an excited-state configuration are studied using ab-initio calculations. Atom relaxation under excitation is taken into account and related with the experimentally observed Stokes shift.