Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations

Details Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations

1999-06-08

arxiv.org/abs/cond-mat/9906119v1

Physics

Condensed Matter

Materials Science

To appear in Philos. Mag

Scientific paper

10.1080/014186300255168

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of the ``electron localization function'' (ELF) allows to resolve possible ambiguities in the bonding configuration, and in particular to identify clearly three-fold (T_3) and five-fold (T_5) coordinated defects. We found that electronic states in the gap can be associated to both kind of defects, and that in both cases the interaction with hydrogen can reduce the density of states in the gap.

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