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We compare, through first-principles pseudopotential calculations, thestructural, electronic and optical properties of different size siliconnanoclusters embedded in a SiO2 crystalline or amorphous matrix, with that offree-standing, hydrogenated and hydroxided silicon nanoclusters ofcorresponding size and shape. We find that the largest effect on theopto-electronic behavior is due to the amorphization of the embeddednanocluster. In that, the amorphization reduces the fundamental gap whileincreasing the absorption strength in the visible range. Increasing thenanocluster size does not change substantially this picture but only leads tothe reduction of the absorption threshold, following the quantum confinementrule. Finally, through the calculation of the optical absorption spectra bothin a indipendent-particle and many-body approach, we show that the effect oflocal fields is crucial for describing properly the optical behavior of thecrystalline case while it is of minor importance for amorphous systems.

Silicon Nanocrystallites in SiO2 Matrix: The Role of Disorder and Size