[22p-E206-1~11] 12.4 Organic light-emitting devices and organic transistors

[22p-E206-4] Low-Cost and Quantitative Prediction of Electronic Transition Rate Constants for High Throughput Materials Screening: Application to Photoexcited Benzophenone

〇Katsuyuki Shizu¹, Hironori Kaji¹ (1.Kyoto Univ.)

Keywords:Rate constant, The Fermi golden rule, benzophenone

We develop a method of theoretically predicting radiative and nonradiative rate constants. The method is based on the excited-state calculation with TD-DFT and rate-constant calculation with the Fermi golden rule. By applying the method to BP, we successfully reproduce all the experimentally obtained rate constants; those of fluorescence, delayed fluorescence, internal conversion, and intersystem crossing of BP. Calculated time evolution of excited states shows that dominant decay channel is indirect S₁ → T₂ → T₁ transition.