Physical Mechanism of Fluorescence and Chirality of Functionalized Graphene Quantum Dots
Lichun Sun, Yichuan Chen, Mengtao Sun, Youjin Zheng
Abstract
In this paper, we theoretically investigate fluorescence and chirality of graphene quantum dots (GQDs) and functionalized GQDs (F-GQDs) in one- and two-photon absorption, stimulated by a recent experimental report (Nanoscale2020, 12, 15823). Our results not only reveal physical mechanism of fluorescence of F-GQDs but also interpret the nature of chirality of F-GQDs, due to the twist geometry by the functionalized edge modification. The transition electric/magnetic dipole moment density reflects the generalized chiral response of F-GQDs, and the structure–activity relationship between the F-GQDs and the chiral properties can be deeply explored from the electronic structure level. Our work not only promotes a deeper understanding of the physical mechanism on fluorescence and chirality of F-GQDs but also opens the possibility for potential applications of F-GQDs.