Unveiling the design rules for tunable emission in graphene quantum dots: A high-throughput TDDFT and machine learning perspective

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences Pub Date : 2025-08-20 DOI:10.1007/s12039-025-02407-5

Şener Özönder, Mustafa Coşkun Özdemir, Caner Ünlü

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Abstract

The ability to tailor the optical properties of graphene quantum dots (GQDs) is critical for their application in optoelectronics, bioimaging and sensing. However, a comprehensive understanding of how shape, size and doping influence their emission properties remains elusive. In this study, we conduct a systematic high-throughput time-dependent density functional theory (TDDFT) and machine learning analysis of 284 distinct GQDs, varying in shape (square, hexagonal, amorphous), size (\(\sim\)1–2 nm) and doping configurations with elements B, N, O, S and P at varying concentrations (1.5–7%). Our findings reveal clear design principles for tuning emission wavelengths based on dopant type, concentration and GQD geometry. Notably, sulfur doping at specific concentrations consistently results in higher emission energies, with certain configurations yielding emissions within the visible range. By elucidating how quantum confinement effects, symmetry breaking and dopant-induced modifications govern GQD optical properties, we provide practical design rules for tailoring emission spectra for next-generation optoelectronic, bioimaging and sensing applications.

Graphical Abstract

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揭示石墨烯量子点可调谐发射的设计规则：高通量TDDFT和机器学习的视角

定制石墨烯量子点（GQDs）光学特性的能力对于其在光电子学、生物成像和传感领域的应用至关重要。然而，对形状、尺寸和掺杂如何影响其发射特性的全面理解仍然是难以捉摸的。在这项研究中，我们对284个不同的GQDs进行了系统的高通量时间相关密度泛函数理论（TDDFT）和机器学习分析，这些GQDs的形状（正方形、六边形、无定形）、尺寸（\(\sim\) 1-2 nm）和不同浓度（1.5-7）的B、N、O、S和P元素的掺杂构型不同%). Our findings reveal clear design principles for tuning emission wavelengths based on dopant type, concentration and GQD geometry. Notably, sulfur doping at specific concentrations consistently results in higher emission energies, with certain configurations yielding emissions within the visible range. By elucidating how quantum confinement effects, symmetry breaking and dopant-induced modifications govern GQD optical properties, we provide practical design rules for tailoring emission spectra for next-generation optoelectronic, bioimaging and sensing applications.Graphical Abstract

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来源期刊

Journal of Chemical Sciences CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

3.10

自引率

5.90%

发文量

107

审稿时长

1 months

期刊介绍： Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.