Publication
Title
The effect of temperature on the structural, electronic and optical properties of $sp^{3}$-rich amorphous carbon
Author
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.
Language
English
Source (journal)
Journal of physics : condensed matter. - London
Publication
London : 2008
ISSN
0953-8984
Volume/pages
20:3(2008), 6 p.
Article Reference
035216
ISI
000252922900026
Medium
E-only publicatie
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address