Theoretical Investigations On Electronic Structures And Photophysical Properties Of Several Organic Blue Light-Emitting Materials Based On Pyrene

In this paper, from the point of view of the molecular design, we systematically investigated two types of novel OLED materials based on pyrene with DFT, TDDFT, and CIS quantum chemistry methods, including eight organic molecules in which pyrene is the core, six organic molecules in which pyrene is the branch. The ground-state geometries of the thirteen organic moelcules were optimized. The energy of frontier molecular orbital were obtained. The cationic and anionic state of the thirteen organic molecules were optimized to get the reorganization energy(λ), ionization potential(IP) and electron affinity(EA). It was found that compound9and TBPy are multifunctional materials being capable of transporting both holes and electrons in addition to being an emitter. The calculated absorption and emission spectra agree well with the experimental data. All the calculated results show that the theoretical calculation can predict the properties of blue OLEDs.