Large supercell molecular dynamics study of defect formation in hydrogenated amorphous silicon Original Research Article

We have performed molecular dynamics simulations of the defect formation associated with the Staebler–Wronski (SW) effect in a-Si:H using 224 and 231 atom supercells and employing semiempirical Si–Si and Si–H total energy functionals. The role of hydrogen in the defect formation within the bond breaking model of the SW effect has been investigated for both large supercells. The results suggest that, within this model, H can be important in weakening the normal Si–Si bonds which break to produce defects in the SW effect.