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.
1999
47
4
481
486
https://iopscience.iop.org/article/10.1209/epl/i1999-00413-7/meta
Fornari, M.; Peressi, M.; De Gironcoli, S.; Baldereschi, A.
File in questo prodotto:
File Dimensione Formato  
EPL-47-481-1999.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 253.97 kB
Formato Adobe PDF
253.97 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13258
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 18
  • ???jsp.display-item.citation.isi??? 18
social impact