期刊
CHEMPLUSCHEM
卷 85, 期 12, 页码 2689-2703出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cplu.202000623
关键词
optical spectroscopy; photophysics; singlet fission; thin films; triplet excitons
资金
- Ministry of Education, Youth and Sports of the Czech Republic - Program INTER-EXCELLENCE [LTAUSA19066]
- Grant Agency of the Czech Republic [19-22783S, 19-22806S]
- Institute of Organic Chemistry and Biochemistry [RVO: 61388963]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences,and Geosciences [DE-SC0007004]
- project e-Infrastruktura CZ [e-INFRA LM2018140]
The singlet fission (SF) process discovered in bis(thienyl)diketopyrrolopyrroles (TDPPs) can boost their potential for photovoltaics (PV). The crystal structures of TDPP analogs carrying n-hexyl, n-butyl, or 2-(adamant-1-yl)ethyl substituents are similar, but contain increasingly slipped stacked neighbor molecules. The observed SF rate constants, k(SF), (7 +/- 4), (9 +/- 3) and (5.6 +/- 1.9) ns(-1) for thin films of the three compounds, respectively, are roughly equal, but the triplet quantum yields vary strongly: (120 +/- 40), (160 +/- 40) and (70 +/- 16), respectively. The recent molecular pair model reproduces the near equality of all three k(SF) at the crystal geometries and identifies all possible pair arrangements in which SF is predicted to be faster, by up to two orders of magnitude. However, it is also clear that the presently non-existent ability to predict the rates of processes competing with SF is pivotal for providing a guide for efforts to optimize the materials for PV.
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