Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective

Yangyang Wan; Xu Zhang; Guillermo C. BazanThuc-Quyen NguyenGang Lu

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Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective

机译：Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective

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Conjugated polyelectrolytes (CPEs) comprised of conjugated backbonesand pendant ionic functionalities are versatile organic semiconductors withmyriad optoelectronic applications. Although polarons are dominant chargecarriers in conducting CPEs owing to strong electron-phonon coupling, theirproperties are not well understood, especially from a first-principles perspective.In this study, a comprehensive study on the stability, structural deformation,electronic structure, and optical absorption of positive (or hole)/negative(or electron) polarons and bi-polarons in CPEs is conducted. It is exploredhow these properties depend on the electrostatic interaction between thepolarons and ionic functionalities, including alkyl chains, ionic groups, andcounterions. It is then examined how the bandgap, polaron binding energy,and optoelectronic structure of CPEs can be tuned by various combinations ofthe donor and acceptor units in their backbones. Finally, electrochemical stabilityof CPEs is studied and light is shed on the absence of negative polaronsin CPEs. The strategy to improve the electrochemical stability of n-dopedCPEs is also discussed.

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《Advanced functional materials》 |2022年第51期|2209394.1-2209394.11|共11页
作者
Yangyang Wan; Xu Zhang; Guillermo C. BazanThuc-Quyen NguyenGang Lu;
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作者单位

Institute for Advanced MaterialsSchool of Materials Science and EngineeringJiangsu UniversityZhenjiang, Jiangsu 212013, China;

Department of Physics and AstronomyCalifornia State University NorthridgeCA 91330–8268, USA;

Department of Physics and AstronomyCalifornia State University NorthridgeCA 91330–8268, USA;

Department of Chemistry and BiochemistryUniversity of CaliforniaSanta Barbara, CA 93106–9510, USA;

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正文语种英语
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conjugated polyelectrolytes; electrostatic interactions; first-principles; polarons;

Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective

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