Electron-mediated anharmonicity and its role in the Raman spectrum of graphene

Girotto Erhardt, Nina; Castellano, Aloïs; Batista, J. P. Alvarinhas; Bianco, Raffaello; Lončarić, Ivor; Verstraete, Matthieu J.; Novko, Dino (2025) Electron-mediated anharmonicity and its role in the Raman spectrum of graphene. npj Computational Materials, 11 (1). ISSN 2057-3960

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Official URL: http://doi.org/10.1038/s41524-025-01610-9

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.

Item Type:

Article

Uncontrolled Keywords:

Raman spectrum of graphene; anharmonicity

Subjects:

NATURAL SCIENCES > Physics > Condensed Matter Physics

Divisions:

Theoretical Physics Division

Projects:

Project title	Project leader	Project code	Project type
Istraživanje fononski posredovanih procesa u kvazi-dvodimenzionalnim materijalima-SyPhonAss_Q2D	Dino Novko; Fabio Caruso	UIP-2019-04-6869	HRZZ
Povećanje prostorne i vremenske skale modeliranja materijala iz prvih principa pomoću strojnog učenja-ExtMatModelML	Ivor Lončarić	UIP-2020-02-5675	HRZZ
Potpora vrhunskim istraživanjima Centra izvrsnosti za napredne materijale i senzore-	Mile Ivanda; Milko Jakšić; Mario Stipčević; Marko Kralj	KK.01.1.1.01.0001	EK