Electronic structure of Si-rich a-Si1-xCxHy alloys

 
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1994 (EN)
Electronic structure of Si-rich a-Si1-xCxHy alloys (EN)

Xanthakis, JP (EN)

N/A (EN)

We have calculated the electronic structure of amorphous hydrogenated Si-rich Si1-xC(x)H(y) alloys paying particular attention to methylated Si, i.e. alloys produced at low deposition power with CH3 configurations only and no C-C bonds. The configurational averaging method we use produces densities of states (DOS) which are not only a function of the compositional indices but also of the short-range order (SRO) parameters. By varying the DOS with respect to these parameters we are led to deduce the origin of all the experimental XPS peaks including the one at - 14 eV which is assigned to Si(s) and C(s) orbitals in Si-C bonds. The calculated band gaps of the alloys produced at high deposition power are in good agreement with experiment and tentatively point to a small to medium degree of disorder. On the other hand the calculated band gaps of methylated Si is in remarkable agreement of x < 0.25 when the CH3 configuration is known to prevail but deviates considerably from the very high recently published experimental band gaps near x approximately 0.4 suggesting that the model of methylated Si may require modification for these values of x. (EN)

journalArticle

FILMS (EN)
AMORPHOUS-SILICON (EN)
SPECTROSCOPY (EN)
PHOTOELECTRON (EN)
OPTICAL-PROPERTIES (EN)
BAND-STRUCTURE (EN)
ABSORPTION (EN)
SILICON-CARBON ALLOYS (EN)

Εθνικό Μετσόβιο Πολυτεχνείο (EL)
National Technical University of Athens (EN)

Journal of Physics: Condensed Matter (EN)

1994


IOP PUBLISHING LTD (EN)



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