Charge-transfer state dynamics in all-polymer solar cells: formation, dissociation and decoherence

Literature Information

Publication Date 2019-01-03
DOI 10.1039/C8CP06467A
Impact Factor 3.676
Authors

Jiaqing Huang, Yijie Mo, Yao Yao


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Abstract

All-polymer solar cells have made substantial achievements in recent years, offering numerous unsettled subjects for mechanical researchers. In order to quantitatively study the influence of the molecular electrostatic potential on the charge generation proposed by the experimenter, we simulate the ultrafast dynamics of the charge-transfer (CT) state at the interface between two polymer chains, which are respectively regarded as the donor and acceptor in all-polymer solar cells. The formation of a stable CT state is found to be sensitive to the distance between two oppositely charged polarons and the relevant critical electrostatic potential is thus quantified, which is in good agreement with experiments. In order to get insight into the dependence of the dissociation of the CT state on the width of the interfacial layer, two quantities are calculated: one is the Coulomb capture radius between the two polarons and the other is the quantum trace distance which serves as the fingerprint of the quantum coherence between them. The dissociation of the CT state is found to take place within an ultrafast timescale for an optimum interfacial width. The classical spatial distance and the quantum trace distance manifest a converging trend, suggesting a decoherence scenario for the charge separation in all-polymer solar cells.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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