Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

Details Floating bonds and gap states in a-Si and a-Si:H from first principles calculations Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

1999-06-15

arxiv.org/abs/cond-mat/9906223v1

Physics

Condensed Matter

Materials Science

To appear in Europhysics Lett

Scientific paper

10.1209/epl/i1999-00413-7

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.

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