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  • Title: Electronic properties of silole-based organic semiconductors.
    Author: Risko C, Kushto GP, Kafafi ZH, Brédas JL.
    Journal: J Chem Phys; 2004 Nov 08; 121(18):9031-8. PubMed ID: 15527368.
    Abstract:
    We report on a detailed quantum-chemical study of the geometric structure and electronic properties of 2,5-bis(6(')-(2('),2(")-bipyridyl))-1,1-dimethyl-3,4-diphenylsilole (PyPySPyPy) and 2,5-di- (3-biphenyl)-1,1-dimethyl-3,4-diphenylsilole (PPSPP). These molecular systems are attractive candidates for application as electron-transport materials in organic light-emitting devices. Density Functional Theory (DFT), time-dependent DFT, and correlated semiempirical (ZINDO/CIS) calculations are carried out in order to evaluate parameters determining electron-transport and optical characteristics. Experimental data show that PyPySPyPy possesses an electron-transport mobility that is significantly greater than PPSPP, while PPSPP has a significantly larger photoluminescence quantum yield; however, the theoretical results indicate that the two systems undergo similar geometric transformations upon reduction and have comparable molecular orbital structures and energies. This suggests that intermolecular interactions (solid-state packing, electronic coupling) play significant roles in the contrasting performance of these two molecular systems.
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