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Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives
Ding, Wei-Lu1; Sun, Zhu-Zhu2; Peng, Xing-Liang3; Wang, Chen-Lu1; Zhang, Ya-Qin1; He, Hong-Yan1; Zhang, Suo-Jiang1
2020-05-07
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume22Issue:17Pages:9796-9807
Abstract

Poly(3,4-ethylenedioxythiophene) (PEDOT) has aroused great interest in organic electrics because of its high electrical conductivity and mechanical flexibility. To improve the charge transport, it can act as an ionic liquid (IL) additive due to its ion characteristics and high electrical conductivity. Herein, we investigated the hole-transport performance of PEDOT treated by ILs featuring specific ion ratios (4 : 1, 3 : 1, 2 : 1, 1 : 1, 1 : 2, 1 : 3, and 1 : 4) of the cation and anion through classical dynamics simulations and quantum mechanics computations. The hole mobility of the amorphous PEDOT, constituting nine EDOT monomers, could be improved to 16.81, 18.03, and 10.14 cm(2) V-1 s(-1) when synergistically regulating the ion ratio to 2 : 1, 3 : 1, and 4 : 1. Consequently, these ratios potentially achieved nearly a 100-fold improvement in the electrical conductivity with respect to the pristine system. The improvements mainly stemmed from the fact that decreasing the amount of anions in ILs and prolonging the chain length of PEDOT yielded an ordered face-to-face pi-pi stacking. The electronic coupling and charge excitation further confirmed that the anions play an active role in tunneling the hole transport in ILs/heterogeneous PEDOT, and the highest occupied molecular orbital (HOMO) energy level of PEDOT was up-shifted significantly after treatment by the ratios of 2 : 1, 3 : 1, and 4 : 1, which favored the electron-donating ability and was in line with the extraordinary enhancement of the hole mobility. Our results imply that regulating the ion ratio in ILs is a novel strategy for modulating the electronic properties and pi-stacked morphology of PEDOT.

DOI10.1039/d0cp01164a
Language英语
WOS KeywordEnhanced Thermoelectric Performance ; Electron-transfer Reactions ; Charge-transport ; Seebeck Coefficient ; Pedotpss Films ; Thin-films ; Mobility ; Absorption ; Polyaniline ; Chemistry
Funding ProjectNational Key Research and Development Program of China[2016YFB0100303] ; National Science Fund for Excellent Young Scholars[21922813] ; National Natural Science Foundation of China[21776278] ; Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2019-A-08] ; Youth Innovation Promotion Association CAS[2017066]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Key Research and Development Program of China ; National Science Fund for Excellent Young Scholars ; National Natural Science Foundation of China ; Fund of State Key Laboratory of Multiphase Complex Systems ; Youth Innovation Promotion Association CAS
WOS IDWOS:000532479300063
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/40551
Collection中国科学院过程工程研究所
Corresponding AuthorHe, Hong-Yan; Zhang, Suo-Jiang
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China
2.Xinyang Normal Univ, Energy Saving Bldg Mat Innovat Collaborat Ctr Hen, Xinyang 464000, Peoples R China
3.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
Recommended Citation
GB/T 7714
Ding, Wei-Lu,Sun, Zhu-Zhu,Peng, Xing-Liang,et al. Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(17):9796-9807.
APA Ding, Wei-Lu.,Sun, Zhu-Zhu.,Peng, Xing-Liang.,Wang, Chen-Lu.,Zhang, Ya-Qin.,...&Zhang, Suo-Jiang.(2020).Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(17),9796-9807.
MLA Ding, Wei-Lu,et al."Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.17(2020):9796-9807.
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