Floating bonds and gap states in a-Si and a-Si:H from first principles calculations
Materials Science
2012-07-30 v1
Abstract
We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T_5 defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T_5 defects.
Cite
@article{arxiv.cond-mat/9906223,
title = {Floating bonds and gap states in a-Si and a-Si:H from first principles calculations},
author = {M. Fornari and M. Peressi and S. de Gironcoli and A. Baldereschi},
journal= {arXiv preprint arXiv:cond-mat/9906223},
year = {2012}
}
Comments
To appear in Europhysics Lett