Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
Abstract The Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.
Authors
- Aloïs Castellano (ORCID: https://orcid.org/0000-0002-8783-490X)
- Raffaello Bianco (ORCID: https://orcid.org/0000-0002-3751-5484)
- Dino Novko (ORCID: https://orcid.org/0000-0002-1673-2973)
- Matthieu J. Verstraete (ORCID: https://orcid.org/0000-0001-6921-5163)
- Ivor Lončarić (ORCID: https://orcid.org/0000-0002-5554-4641)
- J. P. Alvarinhas Batista (ORCID: https://orcid.org/0000-0002-3314-249X)
- Nina Girotto Erhardt
Institutions
- University of Modena and Reggio Emilia (IT)
- University of Liège (BE)
- University of Applied Sciences Utrecht (NL)
- Utrecht University (NL)
- Istituto Nanoscienze (IT)
- Institute for Advanced Laser Dentistry (US)
- Ruđer Bošković Institute (HR)
- European Theoretical Spectroscopy Facility (BE)
Publication Details
- Journal
- npj Computational Materials
- Published
- 2025-04-29
- DOI
- https://doi.org/10.1038/s41524-025-01610-9
- Citations
- 3
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 1.55
Funders
- Znanstveni centar izvrsnosti za napredne materijale i senzore, Hrvatska Zaklada za Znanost
- European Commission
- Partnership for Advanced Computing in Europe AISBL
- Fonds De La Recherche Scientifique - FNRS
- Fédération Wallonie-Bruxelles
- Fonds Wetenschappelijk Onderzoek
- Hrvatska Zaklada za Znanost
- HORIZON EUROPE Framework Programme
- European Regional Development Fund