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.
Floating bonds and gap states in a-Si and a-Si : H from first principles calculations / Fornari, M.; Peressi, M.; De Gironcoli, S.; Baldereschi, A.. - In: EUROPHYSICS LETTERS. - ISSN 0295-5075. - 47:4(1999), pp. 481-486. [10.1209/epl/i1999-00413-7]
Floating bonds and gap states in a-Si and a-Si : H from first principles calculations
De Gironcoli, S.;
1999-01-01
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.File | Dimensione | Formato | |
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