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

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 princip...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 22; no. 1; pp. 467 - 471
Main Author 牛丽 王选章 朱嘉琦 高巍
Format Journal Article
LanguageEnglish
Published 2013
Subjects
Amorphous materials
Carbon
Carbon nitride
Density
Electric fields
Mathematical analysis
Mathematical models
Raman spectra
Vibration
分子动力学
拉曼光谱
振动特性
无定形碳
氮化物
氮化碳薄膜
第一原理
计算结果
Online AccessGet full text

Cover

More Information
Summary: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 the 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.
Bibliography:amorphous carbon nitrides, density functional theory, vibrational Raman spectra
11-5639/O4
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 the 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.
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/22/1/017101