METASTABLE STATES IN SI-H

The results of ab initio LDF calculations applied to large clusters of Si atoms containing H in various positions are described. We find the bond centred (BC) defect to be most stable for neutral and positively charged H. H placed at an antibonding site is also stable with an energy 0.1 eV higher than the BC defect. The stability of H2 and H2* is also discussed. New results are reported for the conversion of BC defects into Si dangling bonds. It is found that H attached to vacancy-like defects is bi-stable: for Si-H-Si lengths less than almost-equal-to 3.8 angstrom, the BC defect is stable, whereas for longer separations, the Si-H...Si dangling bond is stable. A discussion of the relevance of this to the Staebler-Wronski effect is given.