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Discrete dissociation model of photogenerated inter-chain charge transfer states in external electric field
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SYSNO ASEP 0490818 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Discrete dissociation model of photogenerated inter-chain charge transfer states in external electric field Author(s) Jex, M. (CZ)
Menšík, Miroslav (UMCH-V) RID
Toman, Petr (UMCH-V) RID, ORCID
Pfleger, Jiří (UMCH-V) RIDSource Title Chemical Papers. - : Springer - ISSN 0366-6352
Roč. 72, č. 7 (2018), s. 1707-1718Number of pages 12 s. Language eng - English Country SK - Slovakia Keywords pi-conjugated polymers ; charge carrier photogeneration ; photoconductivity Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects LTC17029 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA15-05095S GA ČR - Czech Science Foundation (CSF) GA17-03984S GA ČR - Czech Science Foundation (CSF) Institutional support UMCH-V - RVO:61389013 UT WOS 000435829800014 EID SCOPUS 85048862110 DOI 10.1007/s11696-018-0449-z Annotation A new theoretical model of photogeneration yield of free charge carriers on the electric field in π-conjugated polymers was introduced. It generalizes the model of Arkhipov et al. (Chem Phys Lett 372:886–892, 2003a) where the dissociation of the inter-chain charge transfer states is controlled by a thermally activated transition from the lowest quantum state over a potential barrier. Contrary to the previous model based on the effective mass approximation, the new model determines the potential and transfer integrals between HOMO orbitals, using quantum chemical methods. The model successfully explained experimental dependences of photogenerated charge yield in poly{1-[4-(trimethylsilyl)phenyl]-2-phenylacetylene} exhibiting a strong sensitivity on electric field strength over a very large interval. This indicates the model applicability for estimation of fill factor in solar cells. The model was found stable toward various distributions of charge transfer states (on-chain delocalization, charge transfer to side groups, helix structure, etc.) and tunneling effects behind potential barrier. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2019
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