First-principles study of vibrational and dielectric properties of C3N4 polymorphs
(2002) Physical Review B — Vol. 66, n° 20, p. 205416 (2002)
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- 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 beta-C3N4 phase in several experimental studies. On the other hand, our results will help to determine the atomic bonding configuration in amorphous carbon nitride.
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Rignanese, G.-M., Charlier, J.-C., & Gonze, X. (2002). First-principles study of vibrational and dielectric properties of C3N4 polymorphs. Physical Review B, 66(20), 205416. https://doi.org/10.1103/PhysRevB.66.205416 (Original work published 2002)