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

The unique qualities of carbon dots (CDs) have made them appealing for applications like bioimaging, ion sensors, anticounterfeiting, and many more. The heteroatom doping strategy is one of the best techniques used to improve the optical properties of carbon dots and overcome their low quantum yield percentage. Boron-doped carbon atoms enhance the fluorescence intensity of CDs and raise the quantum yield (QY) due to the unique characteristic of boron, which has the same atomic radius as carbon and structural properties. Codoping boron with other elements has been shown in recent research to have synergistic effects that improve optical qualities compared to single-doped CDs. This paper not only highlights the synthesis, structure, and applications of boron-doped CDs but also emphasizes computational approaches to determine the properties and applications of these materials. The electronic properties and application possibilities of boron-doped carbon nanostructures were partly estimated by mathematical calculations. Density functional theory (DFT) and time-dependent DFT (TD-DFT) are two computational techniques widely used in investigating the structure-activity relationships of boron-doped CDs and predicting their electronic and optical properties. Furthermore, the role of boron attribution plays very well in improving the performance of carbon-based materials for energy storage and electrocatalysis.