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    Title: Novel dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene derivatives for SM-OPV: A combined theoretical and experimental study
    Authors: Tai, Chin-Kuen;Hsieh, Chun-An;Hsiao, Kai-Lun;Wang, Bo-Cheng;Wei, Yi
    Contributors: 淡江大學化學學系
    Keywords: SM-OPV;TDI derivatives;Electronic and photovoltaic properties;DFT methods
    Date: 2015-01-01
    Issue Date: 2014-12-09 11:31:48 (UTC+8)
    Publisher: Amsterdam: Elsevier BV * North-Holland
    Abstract: In order to investigate the photo-physical, electrochemical, and optoelectronic properties of dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene (TDI) derivatives, a facile synthesis has been developed to integrate arylamine (electron donor fragment, D) and aryl-2-methylenemalononitrile (electron acceptor fragment, A) into the TDI bridge. According to calculation results using the DFT/B3LYP/6-31G(d) method, the HOMO and LUMO energies of TDI derivatives are relevant to the extent of corresponding electron donating and accepting abilities, and influence the open-circuit voltage (Voc) and driving force (ΔE) in organic photovoltaics (OPV). The projected density of state (pDOS) analysis shows that the electron density distribution from the D fragment to TDI bridge in the HOMO is attributing to the electron-donating ability, whereas the electrons are mainly localized on A fragment in the LUMO. Calculations of the reorganization energy by the DFT/B3LYP/6-31G(d) method suggest these D-TDI-A derivatives are hole-transporting type materials. On the other hand, the calculated absorption spectra for these molecules in CH2Cl2 are simulated by using the TD-DFT/BH and HLYP/6-31G(d) method within the Polarizable Continuum Model (PCM) and provide the maximum absorption wavelength (λmax), which can be assigned to the HOMO to LUMO transition. HOMO is found to be the π orbital which is delocalized between the D fragment and the π-linker and LUMO is the π∗ orbital which is concentrated on the A fragment. The optical properties of D-TDI-A derivatives can be influenced by the D fragment and π-conjugated length. Calculated results of D-TDI-A derivatives also exhibited a large light harvesting efficiency related to the maximum absorption wavelength (RLHE)) and, according to these results, the D-TDI-A derivatives containing the Ab and Ad fragments would be useful electron donor materials for further development of new small molecular organic photovoltaic solar cell (SM-OPV) devices.
    Relation: Organic Electronics 16, pp.54–70
    DOI: 10.1016/j.orgel.2014.10.031
    Appears in Collections:[化學學系暨研究所] 期刊論文

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