Theoretical study on electronic polarizability and second hyperpolarizability of hexagonal graphene quantum dots: Effects of size, substituent, and frequency

摘要: Graphene quantum dots (GQDs) with unique and tunable physical properties have been the focus of considerable attention because their potential for electronic photonic applications. In this work, polarizability second hyperpolarizability hexagonal GQDs were investigated using density functional theory. The effects size, substituent, incident frequency on comprehensively examined. Increasing size enhanced static hyperpolarizability. (hyper)polarizability was remarkably tuned by introducing electron donor/acceptor groups frequency. This study provides new possibilities practical applications graphene materials in nonlinear optical field.