Energetics of Hydrogen in Amorphous Silicon: an ab initio study
نویسندگان
چکیده
Using ab initio density functional calculations, we investigate the energetics of hydrogen in amorphous silicon. We compare a hydrogen at a silicon bond center site in a-Si to one in c-Si. In addition, we identify the energetics of the dominant traps for H in a-Si. The present calculations are used to elucidate many experiments and concepts regarding hydrogen in amorphous silicon.
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