Anharmonicities; Electron phonon couplings; First order; G-modes; Graphenes; Mode frequencies; Spectra's; Strong-coupling; Temperature dependence; Temperature-dependent raman; Modeling and Simulation; Materials Science (all); Mechanics of Materials; Computer Science Applications
Abstract :
[en] 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.
Disciplines :
Physics
Author, co-author :
Erhardt, Nina Girotto; Centre for Advanced Laser Techniques, Institute of Physics, Zagreb, Croatia
Castellano, Aloïs ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Bianco, Raffaello; Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università degli Studi di Modena e Reggio Emilia, Modena, Italy ; Centro S3, Istituto Nanoscienze-CNR, Modena, Italy
Lončarić, Ivor; Ruđer Bošković Institute, Zagreb, Croatia
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; ITP, Physics Department, Utrecht University, Utrecht, Netherlands
Novko, Dino; Centre for Advanced Laser Techniques, Institute of Physics, Zagreb, Croatia
Language :
English
Title :
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
N.G.E., I.L., and D.N. acknowledge financial support from the Croatian Science Foundation (Grant no. UIP-2019-04-6869 and UIP-2020-02-5675) and from the European Regional Development Fund for the ``Center of Excellence for Advanced Materials and Sensing Devices'' (Grant No. KK.01.1.1.01.0001), as well as from the project \"Podizanje znanstvene izvrsnosti Centra za napredne laserske tehnike (CALTboost)\" financed by the European Union through the National Recovery and Resilience Plan 2021-2026 (NRPP). J.P.B., A.C., and M.J.V. acknowledge computing time from a PRACE award granting access to Discoverer at SofiaTech in Bulgaria (OptoSpin project id. 2020225411), EuroHPC (Extreme grant EHPC-EXT-2023E02-050) on Marenostrum5 at BSC, Spain, by the CECI (FRS-FNRS Belgium Grant No. 2.5020.11), as well as the Lucia Tier-1 of the F\u00E9d\u00E9ration Wallonie-Bruxelles (Walloon). They also acknowledge financial support from ARC project DREAMS (G.A. 21/25-11) funded by Federation Wallonie Bruxelles and ULiege; the EUSpecLab MSCA DTN network funded by EU Horizon Europe (G.A. 101073486); and the Excellence of Science project CONNECT (G.A. 40007563) funded by FWO and FNRS.
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