Quantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches

Carbon dots (CDs) are valuable zero-dimensional (0D) carbon-based nanomaterials that have attracted widespread attention in biosensing, bioimaging, anti-counterfeiting, catalysis, and optoelectronic applications such as LEDs. Their main advantages include good biocompatibility, low toxicity, and high thermal and optical stability compared with metal-based quantum dots. Despite these advantages, pristine CDs have certain limitations, particularly their relatively low quantum yield (QY) and restricted fluorescence emission wavelengths. To overcome these challenges, foreign-atom engineering (heteroatom doping) is employed to effectively modify the electronic structure and surface chemical properties of CDs. Among the various dopant options, boron (B) is considered a particularly advantageous and strategic element because its atomic radius is nearly identical to that of carbon, minimizing significant structural distortion within the carbon lattice. As a p-type dopant with lower electronegativity than carbon, boron redistributes the positive charge density around the carbon framework and lowers the energy level of the lowest unoccupied molecular orbital (LUMO). These changes directly contribute to increased fluorescence intensity, improved quantum efficiency, enhanced photothermal stability, and a red shift in the emission spectrum. This review article comprehensively discusses synthesis methods, optical properties, synergistic doping effects, and computational modeling approaches for the rational design of boron-doped CDs (B-CDs).

Scheme 1. Groups of CDs

Contents

Strategies for producing B-CDs include single-doping approaches and co-doping with other elements, such as nitrogen (N) or silver (Ag), through hydrothermal, solvothermal, and microwave-assisted methods. Co-doping strategies, such as N,B-CDs, have demonstrated synergistic effects that significantly improve emission QY values, reaching over 44%, and facilitate room-temperature phosphorescence (RTP) by narrowing the energy gap between singlet and triplet states. The presence of boron also effectively suppresses non-radiative recombination pathways and facilitates catalytic charge transfer. Beyond experimental approaches, high-precision synthesis using vacuum gradient heating has successfully produced solid CDs with bright green emission and a quantum efficiency of up to 90%.

Another crucial aspect discussed is the role of computational studies, particularly Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), in predicting and confirming the structure–activity relationship mechanisms of B-CDs. Through hybrid functionals, such as B3LYP and CAM-B3LYP, computational calculations can visualize molecular orbitals (HOMO/LUMO), charge density distributions (Mulliken/Bader charge analysis), and the density of states (DOS). Integrating experimental characterization data, such as TEM, FTIR, and XPS, into multiscale computational modeling enables a deeper understanding of boron substitution positions, surface defect states, and solvent interactions. These insights facilitate the rational design of B-CD materials for applications in heavy metal ion sensing, such as Hg²⁺ detection, drug detection, and energy harvesting.

Conclusion

Modifying CDs through boron doping and heteroatom co-doping is a highly effective approach to improving the optical performance, quantum efficiency, and electrocatalytic activity of carbon-based nanomaterials. The synergistic effects between boron and accompanying heteroatoms successfully modify the band gap and create unique surface states, expanding their applications from the biomedical sector to high-performance light-emitting devices. Quantum computational methods, such as DFT and TD-DFT, have proven to be essential tools for comprehensively revealing the internal electronic mechanisms, exciton dynamics, and structural characteristics of B-CDs. To fully optimize the potential of B-CD materials in the future, integrative research combining computational-based design (in silico), molecular dynamics simulations, machine learning algorithms, and high-precision laboratory synthesis is necessary.

Link: https://pubs.acs.org/acsodf/article/11/24/34809/5166787/Advances-in-Boron-Doped-Carbon-Dots-Computational

This article is reposted from the Popular Scientific Articles section of Universitas Airlangga (UNAIR) and has been adapted for publication on the Kimia UNAIR website.

Original source: “Quantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches”

Other News