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Title
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The effect of temperature on the structural, electronic and optical properties of -rich amorphous carbon
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Author
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Abstract
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| The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C. |
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Language
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English
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Source (journal)
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Journal of physics : condensed matter. - London
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Publication
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London
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2008
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ISSN
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0953-8984
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DOI
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10.1088/0953-8984/20/03/035216
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Volume/pages
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20
:3
(2008)
, 6 p.
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Article Reference
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035216
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ISI
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000252922900026
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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