Title
The effect of temperature on the structural, electronic and optical properties of <tex>$sp^{3}$</tex>-rich amorphous carbonThe effect of temperature on the structural, electronic and optical properties of <tex>$sp^{3}$</tex>-rich amorphous carbon
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Electron microscopy for materials research (EMAT)
Theoretical study of matter (TSM)
Publication type
article
Publication
London
Subject
Physics
Source (journal)
Journal of physics : condensed matter. - London
Volume/pages
20(2008):3, p. 035216,1-6
20(2008):3, 6 p.
ISSN
0953-8984
0953-8984
ISI
000252922900026
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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