Molecular dynamics simulations of a-Si:H/c-Si thin films annealing at different temperature have been carried out. An extended Tersoff potential is used to describe the Si-Si, Si–H and H–H atomic interactions. The results showed that, annealing treatment makes the structure of a-Si:H films more compact and orderly. The total hydrogen content decreasing persistently as the annealing temperature increasing just like theoretical prediction, however, the hydrogen content of interface region increases firstly and then decreases. The maximum H content is corresponding to the annealing temperature of about 500K. This variation tendency of H content in the vicinity of the interface region can well explain the experimental results of minority carrier lifetime variation.
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