Positioning of functional group for tailoring absorption spectrum of carbon dots: Insights from density functional theory

Abstract

This research provided a comprehensive theoretical investigation into the tailoring of absorption in carbon dots (CDs) through the positioning of functional groups (amino and carbonyl) on their surfaces, employing Density Functional Theory (DFT). This study not only unveils the underlying physical mechanisms governing the absorption properties of CDs but also provides valuable insights into the optimal positioning of functional groups to achieve redshift absorption. A detailed analysis of the electronic structure provided a profound understanding of the intricate relationship between the optical behaviors exhibited by the system's CDs. By strategically arranging these functional groups, the CDs' electric circular dichroism (ECD) spectra were unique, which might coherently indicate the molecular chirality behavior in the CDs system. This paves the way for exciting possibilities in their potential biomedical and optoelectronic applications.