http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2913

First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping (Articolo in rivista)

Type

Prodotto della ricerca (Classe)
Articolo in rivista (Classe)

Label

First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping (Articolo in rivista) (literal)

Anno

2008-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

10.1166/jnn.2008.A009 (literal)

Alternative label

Ossicini, S; Bisi, O; Degoli, E; Marri, I; Iori, F; Luppi, E; Magri, R; Poli, R; Cantele, G; Ninno, D; Trani, F; Marsili, M; Pulci, O; Olevano, O; Gatti, M; Gaal-Nagy, K; Incze, A; Onida, G (2008)
First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping
in Journal of nanoscience and nanotechnology (Print); American Scientific Publishers, Stevenson Ranch [CA] (Stati Uniti d'America)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Ossicini, S; Bisi, O; Degoli, E; Marri, I; Iori, F; Luppi, E; Magri, R; Poli, R; Cantele, G; Ninno, D; Trani, F; Marsili, M; Pulci, O; Olevano, O; Gatti, M; Gaal-Nagy, K; Incze, A; Onida, G (literal)

Pagina inizio

479 (literal)

Pagina fine

492 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

http://www.ingentaconnect.com/content/asp/jnn/2008/00000008/00000002/art00003?token=0052107e39412f415d7670252445232b2f4238512d2530482972715a614f6d4e227ae6b43f914d06db (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

8 (literal)

Rivista

Journal of nanoscience and nanotechnology (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

6 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

2 (literal)

Note

ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

\"[Ossicini, Stefano; Bisi, O.; Degoli, Elena; Marri, I.] Univ Modena & Reggio Emilia, CNR INFM S3, I-42100 Reggio Emilia, Italy; [Ossicini, Stefano; Bisi, O.; Degoli, Elena; Marri, I.] Univ Modena & Reggio Emilia, Dipartimento Sci & Metodi Ingn, I-42100 Reggio Emilia, Italy; [Iori, Federico; Luppi, Eleonora; Magri, Rita; Poli, Raffaele] Univ Modena & Reggio Emilia, Dipartimento Fis, I-41100 Modena, Italy; [Cantele, G.; Ninno, D.; Trani, F.] Complesso Univ Monte S Angelo, CNR INFM Coherentia, I-80126 Naples, Italy; [Cantele, G.; Ninno, D.; Trani, F.] Complesso Univ Monte S Angelo, Univ Naples Federico II, Dipartimento Sci Fis, I-80126 Naples, Italy; [Marsili, M.; Pulci, O.] Univ Roma Tor Vergata, European Theoret Spectroscopy Facil, I-00133 Rome, Italy; [Marsili, M.; Pulci, O.] Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy; [Olevano, O.] CNRS, UPR 11, ETSF, F-38042 Grenoble, France; [Olevano, O.] CNRS, Etud Proprietes Elect Solides Lab, UPR 11, F-38042 Grenoble, France; [Gatti, M.; Gaal-Nagy, K.; Incze, A.; Onida, G.] Univ Milan, ETSF, I-20133 Milan, Italy; [Gatti, M.; Gaal-Nagy, K.; Incze, A.; Onida, G.] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy (literal)

Titolo

First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping (literal)

Abstract

Total energy calculations within the Density Functional Theory have been carried out in order to investigate the structural, electronic, and optical properties of un-doped and doped silicon nanostructures of different size and different surface terminations. In particular the effects induced by the creation of an electron-hole pair on the properties of hydrogenated silicon nanoclusters as a function of dimension are discussed in detail showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure by an electronic excitation of the cluster is analyzed and considered in the evaluation of the Stokes shift between absorption and emission energies. Besides we show how many-body effects crucially modify the absorption and emission spectra of the silicon nanocrystals. Starting from the hydrogenated clusters, different Si/O bonding at the cluster surface have been considered. We found that the presence of a Si-O-Si bridge bond originates significative excitonic luminescence features in the near-visible range. Concerning the doping, we consider B and P single- and co-doped Si nanoclusters. The neutral impurities formation energies are calculated and their dependence on the impurity position within the nanocrystal is discussed. In the case of co-doping the formation energy is strongly reduced, favoring this process with respect to the single doping. Moreover the band gap and the optical threshold are clearly red-shifted with respect to that of the pure crystals showing the possibility of an impurity based engineering of the absorption and luminescence properties of Si nanocrystals. (literal)

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