Presentation Information
[8p-S203-1]Simulating Charge-Separation Dynamics in Organic Thin-Film Solar Cells
〇Takatoshi Fujita1 (1.QST)
Keywords:
charge photogeneration process,excited-state calculations
The charge photogeneration process in organic thin-film solar cell involves multiple elementary steps, including exciton generation by photoabsorption, excition dissociation at the donor/acceptor interface and subsequent formation of charge-transfer state, and the generation of free charge carriers. While various time-resolved spectroscopy method have been applied to study the excited-state dynamics, assigning spectroscopic signals to transient excited-state species remains challenging.
To address this, we have developed a bottom-up simulation method based on ab initio excited state calculations and quantum dynamics. In this presentation, we discuss the relationship between the charge photogeneration process and transient absorption spectra in the P3HT/PCBM amorphous blend. In particular, we show that the anisotropy dynamics of excited-state absorption contribution correlates well with the charge-separation dynamics. In addition, we employed the thermally-corrected wave packet dynamics method and the Marcus-Levich-Jortner theory for more reliable descriptions of the exciton dissociation time scales.
To address this, we have developed a bottom-up simulation method based on ab initio excited state calculations and quantum dynamics. In this presentation, we discuss the relationship between the charge photogeneration process and transient absorption spectra in the P3HT/PCBM amorphous blend. In particular, we show that the anisotropy dynamics of excited-state absorption contribution correlates well with the charge-separation dynamics. In addition, we employed the thermally-corrected wave packet dynamics method and the Marcus-Levich-Jortner theory for more reliable descriptions of the exciton dissociation time scales.