Counterion docking: a general approach to reducing energetic disorder in doped polymeric semiconductors

Miao Xiong, Xin-Yu Deng, Shuang-Yan Tian, Kai-Kai Liu, Yu-Hui Fang, Juan-Rong Wang, Yunfei Wang, Guangchao Liu, Jupeng Chen, Diego Rosas Villalva, Derya Baran, Xiaodan Gu and Ting Lei ()
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Miao Xiong: Peking University
Xin-Yu Deng: Peking University
Shuang-Yan Tian: Peking University
Kai-Kai Liu: Peking University
Yu-Hui Fang: Peking University
Juan-Rong Wang: Peking University
Yunfei Wang: The University of Southern Mississippi
Guangchao Liu: Peking University
Jupeng Chen: Peking University
Diego Rosas Villalva: King Abdullah University of Science and Technology (KAUST)
Derya Baran: King Abdullah University of Science and Technology (KAUST)
Xiaodan Gu: The University of Southern Mississippi
Ting Lei: Peking University

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Molecular doping plays an important role in controlling the carrier concentration of organic semiconductors. However, the introduction of dopant counterions often results in increased energetic disorder and traps due to the molecular packing disruption and Coulomb potential wells. To date, no general strategy has been proposed to reduce the counterion-induced structural and energetic disorder. Here, we demonstrate the critical role of non-covalent interactions (NCIs) between counterions and polymers. Employing a computer-aided approach, we identified the optimal counterions and discovered that NCIs determine their docking positions, which significantly affect the counterion-induced energetic disorder. With the optimal counterions, we successfully reduced the energetic disorder to levels even lower than that of the undoped polymer. As a result, we achieved a high n-doped electrical conductivity of over 200 S cm−1 and an eight-fold increase in the thermoelectric power factor. We found that the NCIs have substantial effects on doping efficiency, polymer backbone planarity, and Coulomb potential landscape. Our work not only provides a general strategy for identifying the most suitable counterions but also deepens our understanding of the counterion effects on doped polymeric semiconductors.

Date: 2024
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DOI: 10.1038/s41467-024-49208-x

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