| 초록 |
First-principles density functional theory (DFT) and time-dependent DFT calculations were carried out to determine the charge transport properties of the fluorescent molecule. Carrier transport properties were studied in the framework of Marcus’ electron transfer model and charge carrier hopping rate (kc) was calculated using semi-classical Marcus’ equation. Reorganisation energy (λ), representing the activation barrier from the configuration adjustment during the charge transfer process, was also calculated from DFT. The reorganisation energy for hole and electron hopping for AFpPPI were calculated to be 0.208 and 0.348 and, for AFmPPI were 0.191 and 0.405, respectively. This shows that the former AFpPPI has a better charge balance compared to that of the later AFmPPI. The ratio of happing rates of hole to electron was calculated to be 3.387 for AFpPPI molecules. |
