Resonant Raman in armchair graphene nanoribbons from first-principles

Sheremetyeva, Natalya; Lamparski, Michael; Liang, Liangbo; Borin Barin, Gabriela; Meunier, Vincent

doi:10.1016/j.carbon.2024.119164

Title: Resonant Raman in armchair graphene nanoribbons from first-principles

Journal Article · 02 May 2024 · Carbon

DOI: https://doi.org/10.1016/j.carbon.2024.119164 · OSTI ID:2371095

^[1]; Lamparski, Michael ^[2];

^[3]; Borin Barin, Gabriela ^[4];

^[5]

Pennsylvania State Univ., University Park, PA (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf (Switzerland)
Pennsylvania State Univ., University Park, PA (United States); Rensselaer Polytechnic Inst., Troy, NY (United States)

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. Finally, this work also provides additional predictions and references for wide AGNRs that might be investigated with Raman scattering experiments in the future.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; European Union (EU); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2371095

Journal Information:: Carbon, Journal Name: Carbon Vol. 227; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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AGNRs
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first-principles calculations

Title: Resonant Raman in armchair graphene nanoribbons from first-principles

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