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

L. E. Hintzsche (Korresp. Autor*in), C. M. Fang, M. Marsman, G. Jordan, M. W. P. E. Lamers, A. W. Weeber, G. Kresse

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

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.
OriginalspracheEnglisch
Aufsatznummer155204
Seitenumfang6
FachzeitschriftPhysical Review B
Jahrgang88
Ausgabenummer15
DOIs
PublikationsstatusVeröffentlicht - 29 Okt. 2013

ÖFOS 2012

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

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