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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

Anzahl der Seiten

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.88.155204

Publikationsdatum

10-2013

Peer-reviewed

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

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