MODELS FOR 2 INTENSE SI-H INFRARED STRETCHING BANDS IN FZ-SI GROWN IN HYDROGEN

The authors have used the complete neglect of differential orbital (CNDO) method to investigate the two models proposed by Shi et al. (1984, 85) to account for the two intense Si-H infrared stretching bands in the floating zone melted silicon crystal grown in hydrogen atmosphere (FZ-Si:H). Their results are such that the two models proposed give minimum total energies and the Si-H bond length is found to be about 1.6 AA with the H atom located at the anti-bonding site, consistent with the experimental value determined by Picraux and Vook (1975). © 1987 IOP Publishing Ltd.