In this work we investigate, by first-principles calculations, the structural, electronic and optical properties of: (1) oxygenated silicon-based nanoclusters of different sizes in regime of multiple oxidation at the surface, and (2) hydrogenated Si nanoclusters (H-Si-nc) in their ground and excited state configurations. Structural relaxations have been fully taken into account in all cases through total energy pseudopotential calculations within density functional theory.In the first case we have varied systematically the number of Si=O bonds at the cluster surface and found a nonlinear reduction of the energy gap with the Si=O bond number. A saturation limit is reached, which allows us to provide a consistent interpretation of the photoluminescence (PL) redshift observed in oxidized porous silicon samples. Our results help also to explain some very recent findings on the single silicon quantum dot photoluminescence bandwidth.
Surface and confinement effects on the optical and structural properties of silicon nanocrystals / Ossicini, Stefano; Magri, Rita; Degoli, Elena; Luppi, Marcello; Luppi, Eleonora. - STAMPA. - 5222:(2003), pp. 1-11. ((Intervento presentato al convegno Nanocrystals, and Organic and Hybrid Nanomaterials tenutosi a San Diego nel August 03, 2003 [10.1117/12.508481].
Data di pubblicazione: | 2003 | |
Titolo: | Surface and confinement effects on the optical and structural properties of silicon nanocrystals | |
Autore/i: | Ossicini, Stefano; Magri, Rita; Degoli, Elena; Luppi, Marcello; Luppi, Eleonora | |
Autore/i UNIMORE: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1117/12.508481 | |
Codice identificativo Scopus: | 2-s2.0-2342510948 | |
Codice identificativo ISI: | WOS:000188595800001 | |
Nome del convegno: | Nanocrystals, and Organic and Hybrid Nanomaterials | |
Luogo del convegno: | San Diego | |
Data del convegno: | August 03, 2003 | |
Serie: | PROCEEDINGS OF SPIE, THE INTERNATIONAL SOCIETY FOR OPTICAL ENGINEERING | |
Volume: | 5222 | |
Pagina iniziale: | 1 | |
Pagina finale: | 11 | |
Citazione: | Surface and confinement effects on the optical and structural properties of silicon nanocrystals / Ossicini, Stefano; Magri, Rita; Degoli, Elena; Luppi, Marcello; Luppi, Eleonora. - STAMPA. - 5222:(2003), pp. 1-11. ((Intervento presentato al convegno Nanocrystals, and Organic and Hybrid Nanomaterials tenutosi a San Diego nel August 03, 2003 [10.1117/12.508481]. | |
Tipologia | Relazione in Atti di Convegno |
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