First-principles studies of the vibrational properties of amorphous carbon nitrides |
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| Authors: | Niu Li a Wang Xuan-Zhang a Zhu Jia-Qi b Gao Wei |
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| Affiliation: | a Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education, School of Physics and Electronic Engineering,Harbin Normal University, Harbin 150025, China;b Center for Composite Materials and Structure, Harbin Institute of Technology, Harbin 150080, China |
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| Abstract: | Raman spectra of amorphous carbon nitride films (a-C:N) resemble those of typical amorphous carbon (a-C), and no specific features in the spectra are shown due to N doping. The present work provides a correlation between the microstructure and vibrational properties of a-C:N films from first principles. The six periodic model structures of 64 atoms with various mass densities and nitrogen contents are generated by the liquid-quench method using Car-Parinello molecular dynamics. By using Raman coupling tensors calculated with finite electric field method, Raman spectra are obtained. The calculated results show that the vibrations of C=N could directly contribute to the Raman spectrum. The similarity of the Raman line shapes of N-doped and N-free amorphous carbons is due to the overlapping of C=N and C=C vibration bands. In addition, the origin of characteristic Raman peaks is also given. |
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| Keywords: | amorphous carbon nitrides density functional theory vibrational Raman spectra |
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