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| Titel: |
Role of surface passivation and doping in silicon nanocrystals |
| Auteur: |
Magri, R. Degoli, E. Iori, F. Luppi, E. Pulci, O. Ossicini, S. Cantele, G. Trani, F. Ninno, D. |
| Verschenen in: |
Journal of computational methods in sciences and engineering |
| Paginering: | Jaargang 7 (2008) nr. 3-4 pagina's 219-232 |
| Jaar: |
2008-04-28 |
| Inhoud: |
The absorption and the emission spectra of undoped and doped silicon nanocrystals of different size and surface terminations have been calculated within a first-principles framework. The effects induced by the creation of an electron-hole pair on the atomic structure and on the optical spectra of hydrogenated silicon nanoclusters as a function of dimension are discussed showing the strong interplay between the structural and optical properties of the system. Starting from the hydrogenated clusters, (i) different Si/O bonding at the cluster surface and (ii) different doping configurations have been considered. We have found that the presence of a Si-O-Si bridge bond at the nanocrystal surface gives rise to significant excitonic luminescence features in the near-visible range that are in fair agreement with photoluminescence (PL) measurements on oxidized and SiO_{2} embedded nanocrystals. The study of the structural, electronic and optical properties of simultaneously n- and p-type doped hydrogenated silicon nanocrystals with boron and phosphorous impurities have shown that B-P co-doping is energetically favorable with respect to single B- or P-doping and that the two impurities tend to occupy nearest neighbors sites. The co-doped nanocrystals present band edge states localized on the impurities that are responsible of a red-shifted absorption threshold with respect to that of pure un-doped nanocrystals in agreement with the experiment. |
| Uitgever: |
IOS Press |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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