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First-Principles Simulation of Hydrogen Interaction in Amorphous Silicon Nitride

Published online by Cambridge University Press:  01 February 2011

Peter Kroll
Peter Kroll*
Affiliation:
Department of Inorganic Chemistry, RWTH Aachen, Prof.-Pirlet-Str. 1, 52056 Aachen, Germany
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Abstract

Structure and properties of amorphous hydrogented silon nitride (a- SiNx:H) are studied using density functional methods. Models of a-SiNx:H were generated using a random network algorithm. In addition we investigarted the N-H terminated surfaces of β-Si3N4.

A comparison between the vibrational spectra of the surface and of the bulk models shows that within the bulk the frequency of N-H bond stretching (≈ 3150 cm-1) is lower than at the surface (≈3300 cm-1). Both spectra show an asymmetric form of the principal peak tailing towards space of hydrogen with nearby atoms. Car-Parrinello moleculat dynamic simulations at elevated temperatures show hopping of bulk hydrogen between different two bonding sites. Moreover, hydrogen acts as network transformer releasing internal stresses.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 719: Symposium F – Defect- and Impurity-Engineered Semiconductors and Devices III , 2002 , F8.37
Copyright
Copyright © Materials Research Society 2002

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