Theoretical Studies On The Electronic Structure And Spectra Properties Of 1, 1-dimethyl-2, 5-bisaryl-3, 4-diphenpylsilole

Siloles and their fantastic characteristics have attracted much attentions of an increasing number of chemists. Siloles can act as good electron-transporter in organic light-emitting diodes (OLEDs), meanwhile good electroluminescent materials can be constructed based on Siloles. 2,5-bis(2, 2'-bipyridyl)-silole performs better capability of transporting electrons. And, the Aggregation-enhanced luminescence (AEL) of siloles enlighten the concepts of researchers in both theoretical and experimental fields. Now, many other researchers are focusing on improving siloles'performance in OLEDs by Chemical modifications.In present work, the ground states and low-lying excited states of the four silole derivatives are fully optimized with the density functional theory B3LYP and Configuration Interaction Singles (CIS). On the base of the geometries, we compute the ionization potentials (IP), electron affinities (EA), reorganization energies, and other energies. And we can get the absorption and emission spectra with time-dependent density functional theory (TD-DFT) calculation on the ground states and excited states, respectively. The results for the four derivatives are studied comparing to each other. Then we analyze the varieties of the energies and the spectra, and explain pyspy can act as electron injection material, and assign hole transfer material can be achieved based on prspr, and indicate thsth and fusfu can act as emitting materials in bulk state.