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Charge doping effect on σ-π conjugated copolymers

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Abstract

The charge-doping effect on the geometric and the electronic structures of organosilicon oligomers nSi x (C=C) + y has been studied using density functional theory. Charge-doping can significantly lower the excitation energies. Interchain hole hopping mainly occurs between the π-conjugated units. A doped nSi x (C=C) + y oligomer can undergo a structural rearrangement. The simulated UV/vis absorption peak of the rearranged structure is located at higher energy than the non-rearranged one. The hole transfer rate is significantly decreased if a doped molecule undergoes a rearrangement. These results offer a basis to explain previously observed experimental phenomena.

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  1. Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, China

    LuQing Yang, Yan Shang, Hui Zhang, Miao Sun, Bo Liu & GuiLing Zhang

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  1. LuQing Yang
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  2. Yan Shang
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  3. Hui Zhang
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Yang, L., Shang, Y., Zhang, H. et al. Charge doping effect on σ-π conjugated copolymers. Sci. China Chem. 54, 975–984 (2011). https://doi.org/10.1007/s11426-011-4252-8

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