We compare, through first-principles pseudopotential calculations, the structural, electronic, and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix with that of freestanding, hydrogenated, and hydroxided silicon nanoclusters of corresponding size and shape. We find that the largest effect on the optoelectronic behavior is due to the amorphization of the embedded nanocluster. In that, the amorphization reduces the fundamental gap while increasing the absorption strength in the visible range. Increasing the nanocluster size does not change substantially this picture but only leads to the reduction in the absorption threshold, following the quantum confinement rule. Finally, through the calculation of the optical absorption spectra both in an independent-particle and a many-body approach, we show that the effect of local fields is crucial for describing properly the optical behavior of the crystalline case while it is of minor importance for amorphous systems.

Guerra, R., Marri, I., Magri, R., Martin Samos, L., Pulci, O., Degoli, E., et al. (2009). Silicon nanocrystallites in a SiO2 matrix: Role of disorder and size. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 79(15) [10.1103/PhysRevB.79.155320].

Silicon nanocrystallites in a SiO2 matrix: Role of disorder and size

PULCI, OLIVIA;
2009-01-01

Abstract

We compare, through first-principles pseudopotential calculations, the structural, electronic, and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix with that of freestanding, hydrogenated, and hydroxided silicon nanoclusters of corresponding size and shape. We find that the largest effect on the optoelectronic behavior is due to the amorphization of the embedded nanocluster. In that, the amorphization reduces the fundamental gap while increasing the absorption strength in the visible range. Increasing the nanocluster size does not change substantially this picture but only leads to the reduction in the absorption threshold, following the quantum confinement rule. Finally, through the calculation of the optical absorption spectra both in an independent-particle and a many-body approach, we show that the effect of local fields is crucial for describing properly the optical behavior of the crystalline case while it is of minor importance for amorphous systems.
2009
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Con Impact Factor ISI
ab initio calculations; amorphisation; electronic structure; nanostructured materials; pseudopotential methods; quantum confined Stark effect; silicon compounds; visible spectra
Guerra, R., Marri, I., Magri, R., Martin Samos, L., Pulci, O., Degoli, E., et al. (2009). Silicon nanocrystallites in a SiO2 matrix: Role of disorder and size. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 79(15) [10.1103/PhysRevB.79.155320].
Guerra, R; Marri, I; Magri, R; Martin Samos, L; Pulci, O; Degoli, E; Ossicini, S
Articolo su rivista
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/30854
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 61
  • ???jsp.display-item.citation.isi??? 56
social impact