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<p>In this study, we present a theoretical investigation of Graphene Quantum Dots (GQDs), a zero-dimensional derivative of two-dimensional graphene, as potential Förster Resonance Energy Transfer (FRET) probes. Using a cost-effective semi-empirical approach, we explore how surface functionalization with hydrogen (H), hydroxyl (-OH), and amino (-NH<sub>2</sub>) groups systematically tunes the optical and electronic properties of GQDs. The passivation-dependent red-shifts observed in the emission spectra provide clear design rules for generating donor–acceptor pairs with strong spectral overlap. In particular, the yGQDs–rGQDs pair exhibits a Förster radius (<i>R</i><sub><i>o</i></sub>) of 6.47&#xa0;nm, enabling efficient energy transfer over nanoscale distances. These results demonstrate that even simplified modeling can uncover fundamental trends in structure–property relationships of GQDs and predict their FRET performance with remarkable agreement to reported experimental spectra (&lt; 5% error). Our findings highlight the potential of functionalized GQDs as versatile FRET probes and establish semi-empirical simulations as a practical screening tool for guiding the development of 2D material–derived fluorophores in biosensing and optoelectronic applications.</p>

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Theoretical Prediction and Low-cost Computational Screening of Functionalized Graphene Quantum Dots as Emerging 2D-derived FRET Probes

  • 期刊论文

  • 发表日期：

    2025年12月5日

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  • Setianto Setianto,
  • Camellia Panatarani,
  • Wawan Hermawan,
  • Deoraj Singh,
  • I. Made Joni

摘要

In this study, we present a theoretical investigation of Graphene Quantum Dots (GQDs), a zero-dimensional derivative of two-dimensional graphene, as potential Förster Resonance Energy Transfer (FRET) probes. Using a cost-effective semi-empirical approach, we explore how surface functionalization with hydrogen (H), hydroxyl (-OH), and amino (-NH2) groups systematically tunes the optical and electronic properties of GQDs. The passivation-dependent red-shifts observed in the emission spectra provide clear design rules for generating donor–acceptor pairs with strong spectral overlap. In particular, the yGQDs–rGQDs pair exhibits a Förster radius (Ro) of 6.47 nm, enabling efficient energy transfer over nanoscale distances. These results demonstrate that even simplified modeling can uncover fundamental trends in structure–property relationships of GQDs and predict their FRET performance with remarkable agreement to reported experimental spectra (< 5% error). Our findings highlight the potential of functionalized GQDs as versatile FRET probes and establish semi-empirical simulations as a practical screening tool for guiding the development of 2D material–derived fluorophores in biosensing and optoelectronic applications.