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Get Free AccessWe 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.
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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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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