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

First-principles studies of the vibrational properties of amorphous carbon nitrides

牛丽a, 王选章a, 朱嘉琦b, 高巍b   

  1. 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
  • 收稿日期:2012-04-10 修回日期:2012-06-28 出版日期:2012-12-01 发布日期:2012-12-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11074061 and 50972031), the Natural Science Foundation for Youth of Heilongjiang Province of China (Grant No. QC2010006), the Science and Technology Plan of Heilongjiang Provincial Education Department, China (Grant No. 12511163), and the Foundation for Young Key Scholars of Harbin Normal University, China (Grant No. 11KXQ-08).

First-principles studies of the vibrational properties of amorphous carbon nitrides

Niu Li (牛丽)a, Wang Xuan-Zhang (王选章)a, Zhu Jia-Qi (朱嘉琦)b, Gao Wei (高巍)b   

  1. 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
  • Received:2012-04-10 Revised:2012-06-28 Online:2012-12-01 Published:2012-12-01
  • Contact: Niu Li E-mail:niuli1978@yahoo.com.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11074061 and 50972031), the Natural Science Foundation for Youth of Heilongjiang Province of China (Grant No. QC2010006), the Science and Technology Plan of Heilongjiang Provincial Education Department, China (Grant No. 12511163), and the Foundation for Young Key Scholars of Harbin Normal University, China (Grant No. 11KXQ-08).

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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.

关键词: amorphous carbon nitrides, density functional theory, vibrational Raman spectra

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.

Key words: amorphous carbon nitrides, density functional theory, vibrational Raman spectra

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
78.30.-j (Infrared and Raman spectra) 81.05.Gc (Amorphous semiconductors)