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

IF 9.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

npj Computational Materials Pub Date : 2025-04-29 DOI:10.1038/s41524-025-01610-9

Nina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco, Ivor Lončarić, Matthieu J. Verstraete, Dino Novko

引用次数: 0

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.

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电子介导的非调和性及其在石墨烯拉曼光谱中的作用

石墨烯中的拉曼有源G模式显示出与电子的强耦合，但在计算其温度相关拉曼光谱时，对这种相互作用的综合处理仍然不完整。在这项研究中，我们计算了g模频率和线宽的温度依赖性，并通过考虑一阶电子-声子耦合、电子介导的声子-声子耦合和标准晶格非调和性所产生的贡献，成功地解释了实验趋势。我们方法的通用性使其广泛适用于研究电子-声子耦合和非谐波都很重要的材料中的声子动力学。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

npj Computational Materials Mathematics-Modeling and Simulation

CiteScore

15.30

自引率

5.20%

发文量

229

审稿时长

6 weeks

期刊介绍： npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.