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We show that the optical and electronic properties of nanocrystalline siliconcan be efficiently tuned using impurity doping. In particular, we giveevidence, by means of ab-initio calculations, that by properly controlling thedoping with either one or two atomic species, a significant modification ofboth the absorption and the emission of light can be achieved. We haveconsidered impurities, either boron or phosphorous (doping) or both (codoping),located at different substitutional sites of silicon nanocrystals with sizeranging from 1.1 nm to 1.8 nm in diameter. We have found that the codopednanocrystals have the lowest impurity formation energies when the twoimpurities occupy nearest neighbor sites near the surface. In addition, suchsystems present band-edge states localized on the impurities giving rise to ared-shift of the absorption thresholds with respect to that of undopednanocrystals. Our detailed theoretical analysis shows that the creation of anelectron-hole pair due to light absorption determines a geometry distortionthat in turn results in a Stokes shift between adsorption and emission spectra.In order to give a deeper insight in this effect, in one case we havecalculated the absorption and emission spectra going beyond the single-particleapproach showing the important role played by many-body effects. The entire setof results we have collected in this work give a strong indication that withthe doping it is possible to tune the optical properties of siliconnanocrystals.

Engineering Silicon Nanocrystals: Theoretical study of the effect of Codoping with Boron and Phosphorus