Capturing Properties of Two-Fold Coordinated Nitrogen Atom in Silicon Oxynitride

Author:

Novikov YU.N.,Morokov YU.N.,Gritsenko V.A.,Xu J.B.

Abstract

ABSTRACTElectronic structure of two-fold coordinated nitrogen atom ≡Si2N• in Si3N4 and SiOxNy is studied in different charged states by the semiempirical quantum-chemical method MINDO/3 taking into account an atomic relaxation. It is shown theoretically that the neutral paramagnetic defect ≡Si2N• captures an electron, therefore it is an electron trap in Si3N4 and SiOxNy. The calculations show that the capturing of hole by the ≡Si2N• defect can be energetically favorable only for large oxygen concentration in oxynitride. It is predicted that the electron localization by the ≡Si2N• defect will result in the ESR signal disappearance.

Publisher

Springer Science and Business Media LLC

Subject

General Engineering

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