Resonant Raman in armchair graphene nanoribbons from first-principles

Resonant Raman spectra of armchair graphene nanoribbons (AGNRs) are computed using Density Functional Theory (DFT) and third-order perturbation theory. Results are benchmarked against available experimental data and compared to previously used theoretical approaches based on the Placzek approximatio...

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Bibliographic Details
Published in:Carbon (New York) 2024-06, Vol.227, p.119164, Article 119164
Main Authors: Sheremetyeva, Natalya, Lamparski, Michael, Liang, Liangbo, Borin Barin, Gabriela, Meunier, Vincent
Format: Article
Language:English
Subjects:
AGNRs
ENGINEERING
First-principles calculations
Resonant Raman spectroscopy
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Summary:Resonant Raman spectra of armchair graphene nanoribbons (AGNRs) are computed using Density Functional Theory (DFT) and third-order perturbation theory. Results are benchmarked against available experimental data and compared to previously used theoretical approaches based on the Placzek approximation. Comparable agreement with experiments is found for both previously and presently used methods. In addition, a numerical analysis is carried out to provide a justification for the resonant modeling method based on the use of the frequency-dependent dielectric tensor in the Placzek approximation. This work also provides additional predictions and references for wide AGNRs that might be investigated with Raman scattering experiments in the future. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2024.119164