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Advances in Boron-Doped Carbon Dots: Computational Understanding on its Structural Modification and Multifunctional

Fatma Mahmoud Ahmed Redwan^1,2, Musbahu Adam Ahmad², Alfa Akustia Widati^1,3

¹Doctoral Program on Mathematic and Natural Science, Universitas Airlangga, Mulyorejo Surabaya 60115, Indonesia.

|June 29, 2026

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Boron-doped carbon dots (CDs) show enhanced fluorescence and quantum yield (QY) due to boron

Area of Science:

Materials Science
Nanotechnology
Computational Chemistry

Background:

Carbon dots (CDs) possess unique properties making them suitable for bioimaging, sensors, and anticounterfeiting.
Heteroatom doping is a key strategy to enhance the optical properties and overcome the low quantum yield (QY) of CDs.
Boron doping, in particular, enhances fluorescence intensity and QY due to boron's similar atomic and structural properties to carbon.

Purpose of the Study:

To highlight the synthesis, structure, and applications of boron-doped carbon dots (CDs).
To emphasize the role of computational approaches in understanding boron-doped CDs' properties and applications.
To explore the synergistic effects of codoping boron with other elements for improved optical characteristics.

Main Methods:

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Published on: December 6, 2021

Synthesis and characterization of boron-doped carbon dots.
Computational modeling using Density Functional Theory (DFT) and time-dependent DFT (TD-DFT).
Analysis of structure-activity relationships and prediction of electronic/optical properties.

Main Results:

Boron doping significantly enhances fluorescence intensity and quantum yield (QY) in carbon dots.
Codoping with other elements shows synergistic effects, further improving optical properties.
Computational methods effectively predict the electronic properties and potential applications of boron-doped carbon nanostructures.

Conclusions:

Boron-doped carbon dots offer superior optical properties compared to undoped counterparts.
Computational approaches are crucial for predicting and optimizing the performance of boron-doped CDs.
Boron doping enhances carbon-based materials for applications in energy storage and electrocatalysis.