Molecular dynamics simulations were made of the defect formation associated with the Staebler–Wronski effect in a-Si:H using 224 and 231 atom super-cells and employing semi-empirical Si–Si and Si–H total energy functionals. The role of H in defect formation within the bond-breaking model of the Staebler–Wronski effect was investigated for both large super-cells. The results suggested that, within this model, H could be important in weakening the normal Si–Si bonds which break to produce defects in the Staebler–Wronski effect.

Large Super-Cell Molecular Dynamics Study of Defect Formation in Hydrogenated Amorphous Silicon. C.W.Myles, B.C.Ha, Y.K.Park: Journal of Physics and Chemistry of Solids, 2002, 63[9], 1691-8