Published online by Cambridge University Press: 15 February 2011
Molecular dynamics with the tight-binding approach are utilized to examine the fundamental process of dangling bond creation via the rebonding of H from Si-H bonds to weak Si-Si bonds. The defect formation energy is found to strongly correlate with the bond-length of the weak Si-Si bond, indicating that the distribution of weak Si-Si bonds controls the total defect density. Rate equations for thermally generated and light-induced defects are developed and utilized to calculate the equilibrium and saturated defect density. The results agree well with experimental data.