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Modelling of charge carrier mobility for transport between elastic polyacetylene-like polymer nanorods
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SYSNO ASEP 0473180 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Modelling of charge carrier mobility for transport between elastic polyacetylene-like polymer nanorods Author(s) Menšík, Miroslav (UMCH-V) RID
Sun, S. J. (TW)
Toman, Petr (UMCH-V) RID, ORCID
Král, Karel (FZU-D) RIDSource Title Ceramics - Silikáty. - : University of Chemistry and Technology Prague - ISSN 0862-5468
Roč. 61, č. 2 (2017), s. 127-135Number of pages 9 s. Language eng - English Country CZ - Czech Republic Keywords charge carrier mobility ; polymers ; electron-phonon coupling Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation Institute of Physics - Physical ; Theoretical Chemistry R&D Projects LD14011 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 000400721800007 EID SCOPUS 85018518687 DOI 10.13168/cs.2017.0007 Annotation A quantum model solving the charge carrier mobility between polyacetylene-like polymer nanorods is presented. The model assumes: a) Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b) Hybridization coupling between the polymer backbone and side-groups (or environmental states), which act as hole traps, and c) Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory. We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups. We observed also non-trivial mobility dependences on the difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration. Those findings are important for optimization of hybrid opto-electronic devices. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2018
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