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Simulation of the infrared spectra of amorphous silicon alloys
Author(s) -
Clare B.W.,
Jennings P.J.,
Cornish J.C.L.,
Hefter G. T.,
Santjojo D. J.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199602)17:3<306::aid-jcc5>3.0.co;2-z
Subject(s) - infrared , silicon , infrared spectroscopy , amorphous silicon , amorphous solid , materials science , spectral line , chemistry , crystallography , physics , optoelectronics , optics , crystalline silicon , organic chemistry , quantum mechanics
The infrared absorption spectra of hydrogenated amorphous silicon alloys have been simulated using MOPAC. The calculated spectra compare well with those obtained experimentally. Simulation studies have also been carried out on the effect of contamination of hydrogenated amorphous silicon by common atmospheric contaminants: oxygen and nitrogen. These studies provide a basis for the study of diffusion and reconstruction of amorphous silicon alloys during annealing and photodegradation. This article indicates that infrared spectroscopy, combined with molecular modeling, could be used to study the molecular mechanisms associated with the photodegradation of amorphous silicon alloys. © 1996 by John Wiley & Sons, Inc.