Mechanism Research on Excited-State Photoinduced Electron Transfer in a Pyrazine Derivative under an External Electric Field.

In this study, a charge-transfer complex was formed between 3-(4-(di([1,1'-biphenyl]-4-yl)amino)phenyl) (dpTPA) and acenaphtho[1,2- b ]pyrazine-8,9-dicarbonitrile (APDC) (dpTPAAP) that exhibited a wide range of charge-transfer absorption that extended to the near-infrared region. The rate of charge transfer as regulated by an external electric field ( F ext ) was quantitatively depicted using first-principles quantum mechanics. The results show that the rates of charge separation and charge recombination were affected by F ext and were distinctly susceptible to it in the forward direction. According to the Marcus rate analysis of the dpTPAAP system with different values of F ext , its influence needs to be considered when simulating electron transfer on the bulk and the interfaces in organic semiconductors. This work advances our knowledge of the impact of F ext on solar-cell-based photoactive materials and provides a means to design novelty devices.