Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations
Materials Science
2009-10-31 v1
Abstract
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.
Cite
@article{arxiv.cond-mat/9906119,
title = {Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations},
author = {M. Peressi and M. Fornari and S. de Gironcoli and L. De Santis and A. Baldereschi},
journal= {arXiv preprint arXiv:cond-mat/9906119},
year = {2009}
}
Comments
To appear in Philos. Mag