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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