Ab initio calculations of vibrational fingerprints in the photoluminescence of graphene quantum dots

被引：0

作者：

Wu, Ruoyu ^{[1
]}

Han, Peng ^{[1
]}

Dittmann, Tobias ^{[2
]}

Wang, Fuhe ^{[1
]}

Zhang, Yan ^{[1
]}

Bester, Gabriel ^{[2
,3
]}

机构：

[1] Capital Normal Univ, Dept Phys, Beijing Key Lab Metamat & Devices, Beijing 100048, Peoples R China

[2] Univ Hamburg, Dept Chem & Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany

[3] Hamburg Ctr Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany

来源：

NANOSCALE | 2025年 / 17卷 / 02期

基金：

中国国家自然科学基金;

关键词：

FLUORESCENCE;

D O I：

10.1039/d4nr02458c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We used a computational method based on ab initio (constrained) density functional theory to obtain the photoluminescence spectrum of graphene quantum dots with up to 240 carbon atoms, including the effect of multiphonons. We found that only a few phonon modes couple effectively to the excitons, namely one size- and shape-dependent global mode and two high frequency local modes. The exciton-phonon coupling decreases with increasing size for all structures and has a magnitude in the mid-range, leading to only relatively small multiphonon effects. We suggest that the photoluminescence sidebands can be used as fingerprints for the determination of the size and shape of graphene quantum dots. Our results are in very good agreement with the results from a recent experiment and reveal that a two-phonon replica (with n = 2) is clearly visible in the spectrum.

引用

页码：877 / 887

页数：11

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