Optical band gap of Si nanoclusters

We discuss the nature of the optical transitions in porous silicon and in Si nanoclusters in the light of recent theoretical calculations. The accuracy of the different techniques used to calculate the band gap of Si nanoclusters is analyzed. We calculate the electronic structure of crystallites in the Si-III (BC8) crystalline phase which is known to have a direct gap and we examine the effect of quantum confinement on clusters of SiGe alloy and amorphous silicon. The comparison with the experiments for all the systems suggests the possibility of different channels for the radiative recombination. (C) 1999 Elsevier Science B.V. All rights reserved.