Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide
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Ding_Hydrogen reverses.pdf
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1.2 MB
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4170d9048ad15627cce62f6492b4a2c8
Author(s)
Ding, Hepeng
Demkowicz, Michael J.
Date Issued
August 2015
Journal
Scientific Reports
Publisher
Nature Publishing Group
Citation
Ding, Hepeng, and Michael J. Demkowicz. “Hydrogen Reverses the Clustering Tendency of Carbon in Amorphous Silicon Oxycarbide.” Scientific Reports 5 (August 13, 2015): 13051.
Version
Final published version
Abstract
Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interaction is attractive, leading to enrichment of aggregated SiC[subscript 4] tetrahedral units; with hydrogen, the C-C interaction is repulsive, leading to enrichment of randomly distributed SiCO[subscript 3] tetrahedral units. Our results suggest that conflicting experimental characterizations of C distributions may be due to differing amounts of H present in the samples investigated. Our work also opens a path for tailoring the properties of SiOC by using the total H content to control the C distribution.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Creative Commons Attribution
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DOI of Published Version
https://doi.org/10.1038/srep13051
