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Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding

preprint
submitted on 04.05.2020, 19:30 and posted on 06.05.2020, 11:18 by Chuanding Dong, Stefan Schumacher

The mechanistic study of molecular doping of organic semiconductors (OSC) requires

an improved understanding of the role and formation of integer charge transfer complexes

(ICTC) on a microscopic level. In the present work we go one crucial step beyond

the simplest scenario of an isolated bi-molecular ICTC and study ICTCs formed of

up to two (poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b,3,4-b”]dithiophene)-alt-4,7-(2,1,3-

benzothiadiazole)](PCPDT-BT) oligomers and up to two CN6-CP molecules. We find that depending

on geometric arrangement, complexes containing two conjugated oligomers and two

dopant molecules can show p-type doping with double integer charge transfer, resulting in either

two singly doped oligomers or one doubly doped oligomer. Interestingly, compared to an individual

oligomer-dopant complex, the resulting in-gap states on the doped oligomers are significantly

lowered in energy. Indicating that, already in the relatively small systems studied here, Coulomb

binding of the doping-induced positive charge to the counter-ion is reduced which is an elemental

step towards generating mobile charge carriers through molecular doping.

History

Email Address of Submitting Author

dongchuanding@gmail.com

Institution

Paderborn University

Country

Germany

ORCID For Submitting Author

0000-0001-8438-4416

Declaration of Conflict of Interest

no conflict of interest

Version Notes

2020-May-04

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