Defects and defect healing in amorphous Si3N4-xHy: An ab initio density functional theory study

Author(s)

L. E. Hintzsche, C. M. Fang, M. Marsman, G. Jordan, M. W. P. E. Lamers, A. W. Weeber, G. Kresse

Abstract

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(s)

Computational Materials Physics

External organisation(s)

ECN Solar Energy

Journal

Physical Review B

Volume

No. of pages

ISSN

1098-0121

DOI

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

Publication date

10-2013

Peer reviewed

Yes

Austrian Fields of Science 2012

103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics

Keywords

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