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The structural, electronic and optical properties of Si nanocrystals ofdifferent size and shape, passivated with hydrogens, OH groups, or embedded ina SiO2 matrix are studied. The comparison between the embedded and free,suspended nanocrystals shows that the silica matrix produces a strain on theembedded NCs, that contributes to determine the band gap value. By includingthe strain on the hydroxided nanocrystals we are able to reproduce theelectronic and optical properties of the full Si/SiO2 systems. Moreover wefound that, while the quantum confinement dominates in the hydrogenatednanocrystals of all sizes, the behaviour of hydroxided and embeddednanocrystals strongly depends on the interface oxidation degree, in particularfor diameters below 2 nm. Here, the proportion of NC atoms at the Si/SiO2interface becomes relevant, producing surface-related states that may affectthe quantum confinement appearing as inner band gap states and then drasticallychanging the optical response of the system.

Size, oxidation, and strain in small Si/SiO2 nanocrystals