Context: Boron nitride quantum dots (BNQDs) are emerging as promising multifunctional nanomaterials for renewable energy and optoelectronics owing to their versatile properties. However, rational design principles to tailor their photoelectric and photoluminescent capabilities remain scarce. This study employs density functional theory (DFT) to provide fundamental insights into using urea, thiourea, and PPD ligands to modulate the bandgap, charge transfer dynamics, and recombination processes of BNQDs. Modeling explains that incorporating specific ligands enables visible light absorption, spatial charge separation, continuous photocatalytic cycling, and high quantum yields in BNQDs. The structure-property relationships established pave the way for targeted synthesis of high-performance BNQD photocatalysts and light emitters.
Methods: This investigation utilized density functional theory (DFT) with the B3LYP functional and 6-31G(d,p) basis set to optimize the geometries of pristine and ligand-functionalized boron nitride quantum dots (BNQDs). The absorption spectra were generated using time-dependent DFT (TDDFT). A Ti38O76 cluster modeled the TiO2 substrate. The cpcm solvation model in Gaussian 09 defined the toluene solvent. Cohesive energies, charge transfer lengths, recombination rates, and conversion efficiencies were calculated to establish structure-property relationships. Multiwfn analyzed the charge densities. The modeling provides insights into tuning BNQD photocatalytic and photoluminescent properties using specific ligands.
Keywords: Boron nitride quantum dot; Chemical functionalization; Density functional theory; Photoelectric; Photoluminescence.
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.