First-principles-study of vibrational and dielectric properties of C3N4 polymorphs

G. M. Rignanese, J. C. Charlier, X. Gonze

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)

Abstract

Using the density-functional perturbation theory, the vibrational and dielectric properties are calculated for five C3N4 crystalline phases. The vibrational frequencies are found to differ significantly from one phase to another, thus giving a strong support to the use of Raman scattering and infrared absorption spectroscopy to identify the crystalline phase synthesized experimentally among the various polymorphs predicted theoretically. On the one hand, our findings raise serious doubts about the identification of the β-C3N4 phase in several experimental studies. On the other hand, our results will help to determine the atomic bonding configuration in amorphous carbon nitride.

Original languageEnglish
Article number205416
Pages (from-to)2054161-2054166
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number20
Publication statusPublished - 15 Nov 2002
Externally publishedYes

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