Die u:cris Detailansicht:
Defects and defect healing in amorphous Si3N4-xHy: An ab initio density functional theory study
- Autor(en)
- L. E. Hintzsche, C. M. Fang, M. Marsman, G. Jordan, M. W. P. E. Lamers, A. W. Weeber, G. Kresse
- Abstrakt
We present an ab initio density functional theory study of the
dominant defects in hydrogenated amorphous silicon nitrides covering
different stoichiometries, the influence of hydrogen, and the influence
of the annealing history. Whereas nitrogen (N) lone pair states dominate
the valence band edge in stoichiometric a-Si3N4,
we find that K defects, threefold coordinated silicon (Si) atoms, and
Si-Si bond-related states dominate electronic defect contributions in
the gap for N-deficient a-Si3N4−x.
Hydrogen saturates the dangling Si bonds, significantly reducing the
number of electronic defects related to undercoordinated Si atoms.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Energy Research Centre of the Netherlands
- Journal
- Physical Review B
- Band
- 88
- Anzahl der Seiten
- 6
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.88.155204
- Publikationsdatum
- 10-2013
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
- Schlagwörter
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/ea477186-cdf3-4ffe-b82b-1316c236c295