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Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives
Ist Teil von
Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (17), p.9796-987
Ort / Verlag
England: Royal Society of Chemistry
Erscheinungsjahr
2020
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
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 π-π 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 π-stacked morphology of
PEDOT
.
Poly(3,4-ethylenedioxythiophene) (
PEDOT
) has aroused great interest in organic electrics because of its high electrical conductivity and mechanical flexibility.