Evolution of the electronic structure in open-shell donor-acceptor organic semiconductors

Zhongxin Chen, Wenqiang Li, Md Abdus Sabuj, Yuan Li (), Weiya Zhu, Miao Zeng, Chandra S. Sarap, Md Masrul Huda, Xianfeng Qiao, Xiaobin Peng, Dongge Ma, Yuguang Ma, Neeraj Rai () and Fei Huang ()
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Zhongxin Chen: South China University of Technology
Wenqiang Li: South China University of Technology
Md Abdus Sabuj: Mississippi State University
Yuan Li: South China University of Technology
Weiya Zhu: South China University of Technology
Miao Zeng: South China University of Technology
Chandra S. Sarap: Mississippi State University
Md Masrul Huda: Mississippi State University
Xianfeng Qiao: South China University of Technology
Xiaobin Peng: South China University of Technology
Dongge Ma: South China University of Technology
Yuguang Ma: South China University of Technology
Neeraj Rai: Mississippi State University
Fei Huang: South China University of Technology

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract Most organic semiconductors have closed-shell electronic structures, however, studies have revealed open-shell character emanating from design paradigms such as narrowing the bandgap and controlling the quinoidal-aromatic resonance of the π-system. A fundamental challenge is understanding and identifying the molecular and electronic basis for the transition from a closed- to open-shell electronic structure and connecting the physicochemical properties with (opto)electronic functionality. Here, we report donor-acceptor organic semiconductors comprised of diketopyrrolopyrrole and naphthobisthiadiazole acceptors and various electron-rich donors commonly utilized in constructing high-performance organic semiconductors. Nuclear magnetic resonance, electron spin resonance, magnetic susceptibility measurements, single-crystal X-ray studies, and computational investigations connect the bandgap, π-extension, structural, and electronic features with the emergence of various degrees of diradical character. This work systematically demonstrates the widespread diradical character in the classical donor-acceptor organic semiconductors and provides distinctive insights into their ground state structure-property relationship.

Date: 2021
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DOI: 10.1038/s41467-021-26173-3

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