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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 20 | Issue | 3 | Pages | 035216,1-6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000252922900026 | Publication Date | 2007-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume  |
Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2008 IF: 1.900 | |||
| Call Number | UA @ lucian @ c:irua:67461 | Serial | 840 | ||
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