TY - JOUR
T1 - Resonant Raman in armchair graphene nanoribbons from first-principles
AU - Sheremetyeva, Natalya
AU - Lamparski, Michael
AU - Liang, Liangbo
AU - Borin Barin, Gabriela
AU - Meunier, Vincent
N1 - Publisher Copyright:
© 2024 Elsevier Ltd
PY - 2024/6/30
Y1 - 2024/6/30
N2 - 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.
AB - 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.
KW - AGNRs
KW - First-principles calculations
KW - Resonant Raman spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85193267118&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2024.119164
DO - 10.1016/j.carbon.2024.119164
M3 - Article
AN - SCOPUS:85193267118
SN - 0008-6223
VL - 227
JO - Carbon
JF - Carbon
M1 - 119164
ER -