Defects and defect healing in amorphous Si${}_{3}$N${}_{4\ensuremath{-}x}$H${}_{y}$: An ab initio density functional theory study

Defects and defect healing in amorphous Si $_{3}$ N $_{4 - x}$ H $_{y}$ : An ab initio density functional theory study

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

Phys. Rev. B 88, 155204 – Published 29 October 2013

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

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Received 18 February 2013

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

Authors & Affiliations

L. E. Hintzsche^1,*, C. M. Fang¹, M. Marsman¹, G. Jordan¹, M. W. P. E. Lamers², A. W. Weeber², and G. Kresse¹

¹University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
²ECN Solar Energy, P.O. Box 1, 1755 ZG Petten, Netherlands

^*Corresponding author: leif.eric.hintzsche@univie.ac.at

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Vol. 88, Iss. 15 — 15 October 2013

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Physical Review B

covering condensed matter and materials physics

Defects and defect healing in amorphous Si $_{3}$ N $_{4 - x}$ H $_{y}$ : An ab initio density functional theory study

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

Phys. Rev. B 88, 155204 – Published 29 October 2013

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Physical Review B

covering condensed matter and materials physics

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

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

Phys. Rev. B 88, 155204 – Published 29 October 2013

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Defects and defect healing in amorphous Si $_{3}$ N $_{4 - x}$ H $_{y}$ : An ab initio density functional theory study