Electron Transport Functions for Solar Energy Conversions in Nanometer-Scaled Organic Molecular Systems

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For development of the molecular solar-energy conversion systems, it is crucial to investigate how both the molecular geometry and the electronic structure of electron donor-acceptor (D-A) molecules contribute to the electronic coupling for the charge-separation (CS) and for the charge-recombination (CR) processes. In this study, we have developed theoretical methods to analyze the electron spin polarization detected by the time-resolved electron paramagnetic resonance (TREPR) spectroscopy for D-A systems to systematically characterize both the molecular geometry and the electronic coupling of the photoinduced charge-separated state inthe electron donor-acceptor (D-A) molecular systems for several D-A systems in photoactive proteins and in the active layers of the organic thin-film solar cells.