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Understanding morphology-mobility dependence in PEDOT:Tos
Linkoping Univ, Lab Organ Elect, Dept Sci & Technol ITN, Campus Norrkoping, SE-60174 Norrkoping, Sweden..
Linkoping Univ, Lab Organ Elect, Dept Sci & Technol ITN, Campus Norrkoping, SE-60174 Norrkoping, Sweden..ORCID iD: 0000-0002-5095-5257
Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping 3, Sweden.;RIST, Machine Learning & Optimizat Grp, Cluj Napoca, Romania..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0002-9720-5429
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2018 (English)In: Physical Review Materials, ISSN 2475-9953, Vol. 2, no 4, article id 045605Article in journal (Refereed) Published
Abstract [en]

The potential of conjugated polymers to compete with inorganic materials in the field of semiconductor is conditional on fine-tuning of the charge carriers mobility. The latter is closely related to the material morphology, and various studies have shown that the bottleneck for charge transport is the connectivity between well-ordered crystallites, with a high degree of pi-pi stacking, dispersed into a disordered matrix. However, at this time there is a lack of theoretical descriptions accounting for this link between morphology and mobility, hindering the development of systematic material designs. Here we propose a computational model to predict charge carriers mobility in conducting polymer PEDOT depending on the physicochemical properties of the system. We start by calculating the morphology using molecular dynamics simulations. Based on the calculated morphology we perform quantum mechanical calculation of the transfer integrals between states in polymer chains and calculate corresponding hopping rates using the Miller-Abrahams formalism. We then construct a transport resistive network, calculate the mobility using a mean-field approach, and analyze the calculated mobility in terms of transfer integrals distributions and percolation thresholds. Our results provide theoretical support for the recent study [Noriega et al., Nat Mater 12, 1038 (2013)] explaining why the mobility in polymers rapidly increases as the chain length is increased and then saturates for sufficiently long chains. Our study also provides the answer to the long-standing question whether the enhancement of the crystallinity is the key to designing high-mobility polymers. We demonstrate, that it is the effective pi-pi stacking, not the long-range order that is essential for the material design for the enhanced electrical performance. This generic model can compare the mobility of a polymer thin film with different solvent contents, solvent additives, dopant species or polymer characteristics, providing a general framework to design new high mobility conjugated polymer materials.

Place, publisher, year, edition, pages
American Physical Society, 2018. Vol. 2, no 4, article id 045605
National Category
Polymer Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-240244DOI: 10.1103/PhysRevMaterials.2.045605ISI: 000432992800003OAI: oai:DiVA.org:kth-240244DiVA, id: diva2:1270561
Funder
Swedish eā€Science Research CenterSwedish Energy Agency, 38332-1 43561-1Knut and Alice Wallenberg FoundationSwedish Research Council, 2016-05990
Note

QC 20181213

Available from: 2018-12-13 Created: 2018-12-13 Last updated: 2018-12-13Bibliographically approved

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Franco-Gonzalez, Juan FelipeLinares, Mathieu
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