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Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers
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SYSNO ASEP 0482877 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers Author(s) Sun, S.-J. (TW)
Menšík, Miroslav (UMCH-V) RID
Toman, Petr (UMCH-V) RID, ORCID
Gagliardi, A. (DE)
Král, Karel (FZU-D) RIDSource Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 501, 14 February (2018), s. 8-14Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords hole mobility ; conductive polymers ; P3HT Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) Subject RIV - cooperation Institute of Physics - Solid Matter Physics ; Magnetism R&D Projects LTC17029 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA15-05095S GA ČR - Czech Science Foundation (CSF) Institutional support UMCH-V - RVO:61389013 ; FZU-D - RVO:68378271 UT WOS 000426452900002 EID SCOPUS 85037153918 DOI 10.1016/j.chemphys.2017.11.016 Annotation We present a quantum molecular model to calculate mobility of .pi.-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2019
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