Abstract
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.
| Original language | English |
|---|---|
| Article number | 119164 |
| Journal | Carbon |
| Volume | 227 |
| DOIs | |
| State | Published - Jun 30 2024 |
Funding
L.L. acknowledges work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. G.B.B acknowledges the European Union Horizon 2020 research and innovation program under grant agreement no. 881603 (GrapheneFlagship Core 3), and the Office of Naval Research BRC Program under the grant N00014-18-1-2708 . G.B.B also greatly appreciates the financial support from the Werner Siemens Foundation (CarboQuant) L.L. acknowledges work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. G.B.B acknowledges the European Union Horizon 2020 research and innovation program under grant agreement no. 881603 (GrapheneFlagship Core 3), and the Office of Naval Research BRC Program, USA under the grant N00014-18-1-2708. G.B.B also greatly appreciates the financial support from the Werner Siemens Foundation, Germany (CarboQuant)
Keywords
- AGNRs
- First-principles calculations
- Resonant Raman spectroscopy