The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH₃) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

By the TD-DFT approach, we demonstrate that heteroatoms can assist charge transfer and alter the distribution of electron densities in doped-GQDs.

BC ₃ , BCO ₂ , and BC ₂ O show different behaviours in tuning the electronic and optical properties of boron-doped graphene quantum dots.