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

Xanthakis, JP (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 (EN)

FILMS (EN)

AMORPHOUS-SILICON (EN)

SPECTROSCOPY (EN)

PHOTOELECTRON (EN)

OPTICAL-PROPERTIES (EN)

Physics, Condensed Matter (EN)

BAND-STRUCTURE (EN)

ABSORPTION (EN)

SILICON-CARBON ALLOYS (EN)

Εθνικό Μετσόβιο Πολυτεχνείο

Ψηφιακό Αποθετήριο της Κεντρικής Βιβλιοθήκης του ΕΜΠ | Dspace@NTUA

Κεντρική Βιβλιοθήκη Ε.Μ.Π.

Ιδρυματικό Αποθετήριο

Δημοσιεύσεις μελών Δ.Ε.Π. σε περιοδικά

Journal of Physics: Condensed Matter (EN)

Αγγλική γλώσσα

1994 (EN)

http://hdl.handle.net/123456789/11220

48 (EN)

6 (EN)

ISI:A1994PV22600007 (EN)

10465 (EN)

0953-8984 (EN)

10.1088/0953-8984/6/48/007 (EN)

10457 (EN)

IOP PUBLISHING LTD (EN)