Electronic and structural properties of small hydrogenated silicon nanoclusters as a function of dimension are calculated from ab initio technique. The effects induced by the creation of an electron-hole pair are discussed in detail, showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure after an electronic excitation of the cluster is analyzed together with the role of the symmetry constraint during the relaxation. We point out how the overall effect is that of significantly changing the electronic spectrum if no symmetry constraint is imposed to the system. Such distortion can account for the Stokes shift and provides a possible structural model to be linked to the four-level scheme invoked in the literature to explain recent results for the optical gain in silicon nanoclusters. Finally, formation energies for clusters with increasing dimension are calculated and their relative stability discussed.

Ab-initio structural and electronic properties of hydrogenated silicon nanoclusters in their ground and excited state / Degoli, Elena; G., Cantele; E., Luppi; Magri, Rita; D., Ninno; Bisi, Olmes; Ossicini, Stefano. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 69(2004), pp. 155411-1-155411-10.

Ab-initio structural and electronic properties of hydrogenated silicon nanoclusters in their ground and excited state

DEGOLI, Elena;MAGRI, Rita;BISI, Olmes;OSSICINI, Stefano
2004

Abstract

Electronic and structural properties of small hydrogenated silicon nanoclusters as a function of dimension are calculated from ab initio technique. The effects induced by the creation of an electron-hole pair are discussed in detail, showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure after an electronic excitation of the cluster is analyzed together with the role of the symmetry constraint during the relaxation. We point out how the overall effect is that of significantly changing the electronic spectrum if no symmetry constraint is imposed to the system. Such distortion can account for the Stokes shift and provides a possible structural model to be linked to the four-level scheme invoked in the literature to explain recent results for the optical gain in silicon nanoclusters. Finally, formation energies for clusters with increasing dimension are calculated and their relative stability discussed.
69
155411-1
155411-10
Ab-initio structural and electronic properties of hydrogenated silicon nanoclusters in their ground and excited state / Degoli, Elena; G., Cantele; E., Luppi; Magri, Rita; D., Ninno; Bisi, Olmes; Ossicini, Stefano. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 69(2004), pp. 155411-1-155411-10.
Degoli, Elena; G., Cantele; E., Luppi; Magri, Rita; D., Ninno; Bisi, Olmes; Ossicini, Stefano
File in questo prodotto:
File Dimensione Formato  
PRBdegolicantele.pdf

non disponibili

Tipologia: Post-print dell'autore (bozza post referaggio)
Dimensione 551.75 kB
Formato Adobe PDF
551.75 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/459084
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 127
  • ???jsp.display-item.citation.isi??? ND
social impact