Theoretical Study of Surface Complexes between TiO₂ and HeteroTCNQs Showing Interfacial Charge-Transfer Transitions Designed Based on Redox Potential

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  • Shimoda Yuhei
    Department of Chemical System Engineering, School of Engineering, The University of Tokyo
  • Jono Ryota
    Department of Chemical System Engineering, School of Engineering, The University of Tokyo
  • Segawa Hiroshi
    Research Center for Advanced Science and Technology (RCAST), The University of Tokyo
  • Yamashita Koichi
    Department of Chemical System Engineering, School of Engineering, The University of Tokyo

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  • Theoretical Study of Surface Complexes between TiO<sub>2</sub> and HeteroTCNQs Showing Interfacial Charge-Transfer Transitions Designed Based on Redox Potential

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TiO2–heteroTCNQ surface complexes between TiO2 and 2,5-bis(dicyanomethylene)-2,5-dihydrofuran, 2,5-bis(dicyanomethylene)-2,5-dihydrothiophene, and 2,5-bis(dicyanomethylene)-2,5-dihydroselenophene (furanTCNQ, thiopheneTCNQ, and selenopheneTCNQ, respectively) were designed using the redox potential of heteroTCNQ molecules. The tendency of the calculated redox potentials was in good agreement with the experimental results. We assumed the chemical adsorption structure of the TiO2–heteroTCNQ surface complexes that formed an O–C bond as well as that of previously reported TiO2–TCNQ surface complex. These surface complexes showed light absorption in the visible to near-IR region via interfacial charge-transfer transitions at longer wavelengths, as assessed using a TD-DFT calculation. This indicates that these surface complexes, as well as the TiO2–TCNQ surface complex, are applicable to the development of solar cells.

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