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• W2085848638 endingPage "035216" @default.
• W2085848638 startingPage "035216" @default.
• W2085848638 abstract "The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of ∼80% sp3-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 sp3 fraction is evidenced above a temperature of about 600 °C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp2-bonded C sites arrange themselves so as to enhance the conjugation of the π 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 sp3 bonding phase in favour of sp2 bonding at a temperature of about 1300 °C which agrees very well with the reported value of 1100 °C." @default.
• W2085848638 created "2016-06-24" @default.
• W2085848638 creator A5056165462 @default.
• W2085848638 creator A5089922818 @default.
• W2085848638 date "2007-12-19" @default.
• W2085848638 modified "2023-09-25" @default.
• W2085848638 title "The effect of temperature on the structural, electronic and optical properties of sp³-rich amorphous carbon" @default.
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• W2085848638 doi "https://doi.org/10.1088/0953-8984/20/03/035216" @default.
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