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.
|Titolo:||Silicon nanocrystallites in a SiO2 matrix: Role of disorder and size|
GUERRA, ROBERTO (Corresponding)
|Parole Chiave:||ab initio calculations; amorphisation; electronic structure; nanostructured materials; pseudopotential methods; quantum confined Stark effect; silicon compounds; visible spectra|
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2009|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.79.155320|
|Appare nelle tipologie:||01 - Articolo su periodico|