Exploring interchain polaron pair formation in neat conjugated polymers

Zhen Sun (), Sheng Li, Shijie Xie and Zhong An
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Zhen Sun: Zhejiang Normal University
Sheng Li: Zhejiang Normal University
Shijie Xie: School of Physics, State Key Laboratory of Crystal Materials, Shandong University
Zhong An: College of Physics, Hebei Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 7, 1-9

Abstract: Abstract We present theoretical studies to explore interchain polaron pair (PP) formation in conjugated polymers. Based on the Pariser-Parr-Pople (PPP) Hamiltonian combined with the configuration interaction singles (CIS), we perform excited-state geometry optimization on a poly-p-phenylenevinylene (PPV) dimer, and identify interchain PPs in this system by analyzing the real-space distributions of electron and hole in different excited states. We find that interchain PP states can not form in highly symmetric cofacial PPV-dimer, but can form in this PPV-dimer when applying an external electric field, rotating one of two chains, or doping an impurity. Considering that highly symmetric systems are hardly present in real polymer films, PPs should commonly exist as high-lying excited states of real polymer systems. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-100571-8

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