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Issue 47, 2014
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A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization

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Abstract

In the current work, a series of bithiopheneimide (BTI)-based D–A copolymers were investigated based on the reported PDTSBTI (1) to screen excellent molecules toward organic photovoltaic (OPV) donor materials. It is found that the PCE based on the proposed derivative 4, where the silicon atom is replaced with vinyl and cyano groups on the DTS unit, shows a 70 percent improvement by Scharber diagrams compared with its prototype 1. Then, the charge transfer dynamics of 1/PC71BM and 4/PC71BM were investigated, including the intermolecular charge transfer (inter-CT) and recombination (inter-CR) rates. The theoretical data demonstrate that the ratio kinter-CT/kinter-CR of 4/PC71BM heterojunction is about 1 × 105 times higher than that of 1/PC71BM. These results clearly reveal that the designed donor molecule 4 will be a promising candidate for high-performance OPV device. We expect that this work from electron processing at the D/A interface may provide a theoretical guideline for further optimization and design of organic copolymer donor materials.

Graphical abstract: A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization

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Publication details

The article was received on 10 Jul 2014, accepted on 03 Sep 2014 and first published on 03 Sep 2014


Article type: Paper
DOI: 10.1039/C4CP03022B
Citation: Phys. Chem. Chem. Phys., 2014,16, 25799-25808
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    A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization

    S. Li, Y. Duan, Y. Geng, H. Li, J. Zhang, H. Xu, M. Zhang and Z. Su, Phys. Chem. Chem. Phys., 2014, 16, 25799
    DOI: 10.1039/C4CP03022B

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