SIMULATION OF THE INFRARED-SPECTRA OF AMORPHOUS-SILICON ALLOYS

The infrared absorption spectra of hydrogenated amorphous silicon allo ys have been simulated using MOPAC. The calculated spectra compare wel l with those obtained experimentally. Simulation studies have also bee n carried out on the effect of contamination of hydrogenated amorphous silicon by common atmospheric contaminants: oxygen and nitrogen. Thes e studies provide a basis for the study of diffusion and reconstructio n of amorphous silicon alloys during annealing and photodegradation. T his article indicates that infrared spectroscopy, combined with molecu lar modeling, could be used to study the molecular mechanisms associat ed with the photodegradation of amorphous silicon alloys. (C) 1996 by John Wiley & Sons, Inc.