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  5. Defects and defect healing in amorphous Si<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mrow><mml:mn>4</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>y</mml:mi></mml:msub…

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Article
English
2013

Defects and defect healing in amorphous Si<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mrow><mml:mn>4</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>y</mml:mi></mml:msub…

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English
2013
Physical Review B
Vol 88 (15)
DOI: 10.1103/physrevb.88.155204

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Kresse Georg
Kresse Georg

University of Vienna

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L. E. Hintzsche
Changming Fang
Martijn Marsman
+4 more

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-Si${}_{3}$N${}_{4}$, 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-Si${}_{3}$N${}_{4\ensuremath{-}x}$. Hydrogen saturates the dangling Si bonds, significantly reducing the number of electronic defects related to undercoordinated Si atoms.

How to cite this publication

L. E. Hintzsche, Changming Fang, Martijn Marsman, Gerald Jordan, M.W.P.E. Lamers, A.W. Weeber, Kresse Georg (2013). Defects and defect healing in amorphous Si<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mrow><mml:mn>4</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>y</mml:mi></mml:msub…. Physical Review B, 88(15), DOI: 10.1103/physrevb.88.155204.

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Publication Details

Type

Article

Year

2013

Authors

7

Datasets

0

Total Files

0

Language

English

Journal

Physical Review B

DOI

10.1103/physrevb.88.155204

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