Theoretical Study of Hydrogen Microstructure in Models of Hydrogenated Amorphous Silicon

Document Type

Article

Publication Date

3-1-2010

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentrations generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure corresponding to low (<10%) and high (>20%) concentration of H atoms are addressed and are compared to the experimental results with particular emphasis on the size of H clusters and local environment of H atoms. The linewidths of the nuclear magnetic resonance (NMR) spectrum for the model configurations are calculated in order to compare to the experimental NMR data. Our study shows the presence of isolated hydrogen atoms, small and relatively large clusters with average proton proton neighbor distance in the clusters around 1.6-2.4 angstrom that have been observed in multiple-quantum NMR (MQ-NMR) experiments. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Publication Title

Physica Status Solidi A-Applications and Materials Science

Volume

207

Issue

3

First Page

609

Last Page

612

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