Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/22/1/017101
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
牛丽a, 王选章a, 朱嘉琦b, 高巍b
Niu Li (牛丽)a, Wang Xuan-Zhang (王选章)a, Zhu Jia-Qi (朱嘉琦)b, Gao Wei (高巍)b
摘要: 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.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)