Abstract
Defects in a-Si:H are modeled by embedding a small “defect cluster” in a crystalline Si matrix. Electronic structure calculations for threefold coordinated Si, P, B, Ga and Al are carried out using the Green's function method. The electronic U for the Si dangling bond is in good agreement with the experimental data for a dangling bond related defect. The threefold coordinated P is found to be electrically inactive, while the threefold coordinated B, Ga and Al all have a level in the gap. The positions their respective levels, suggest that Ga or Al may be better acceptor dopants than B.
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