First-principles modeling of nonlinear optical properties of C 3N4 polymorphs

Jianming Hu, Wendan Cheng, Shuping Huang, Dongsheng Wu, Zhi Xie

Research output: Contribution to journalArticlepeer-review

34 Scopus citations


Using the first-principles method combined with the anharmonic oscillator model, the electronic, linear, and nonlinear optical properties of four C3 N4 polymorphs are investigated. The calculations show that the third-order susceptibilities and nonlinear refractive indices increase with the increase of volume of C3 N4 polymorphs below 1.5 eV, whereas the plasmon frequencies and relativistic nonlinear refractive indices decrease. The obtained results indicate that the spinel C3 N4 has some potential applications in nonlinear optics.

Original languageEnglish (US)
Article number261117
JournalApplied Physics Letters
Issue number26
StatePublished - 2006

Bibliographical note

Funding Information:
The authors are grateful to the National Science Foundation of China (20373073 and 90201015), the NationalBasic Research Program of China (No. 2004CB720605) for financial supports.


Dive into the research topics of 'First-principles modeling of nonlinear optical properties of C <sub>3</sub>N<sub>4</sub> polymorphs'. Together they form a unique fingerprint.

Cite this