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首页> 外文期刊>Physical review, B. Condensed matter and materials physics >Size, oxidation, and strain in small SiOSiO2 nanocrystals
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Size, oxidation, and strain in small SiOSiO2 nanocrystals

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The structural, electronic, and optical properties of Si nanocrystals of different size and shape, passivatedwith hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embeddedand free, suspended nanocrystals (NCs) shows that the silica matrix produces a strain on the embedded NCs,which contributes to determine the band gap value. By including the strain on the hydroxided nanocrystals, weare able to reproduce the electronic and optical properties of the full Si/SiO2 systems. Moreover, we found thatwhile the quantum confinement dominates in the hydrogenated nanocrystals of all sizes, the behavior ofhydroxided and embedded nanocrystals strongly depends on the interface oxidation degree, in particular fordiameters below 2 nm. Here, the proportion of NC atoms at the Si/SiO2 interface becomes relevant, producingsurface-related states that may affect the quantum confinement appearing as inner band gap states and thendrastically changing the optical response of the system.

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