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Hultmark, S., Craighero, M., Zokaei, S., Kim, D., Järsvall, E., Farooqi, F., . . . Müller, C. (2023). Impact of oxidation-induced ordering on the electrical and mechanical properties of a polythiophene co-processed with bistriflimidic acid. Journal of Materials Chemistry C, 11(24), 8091-8099
Open this publication in new window or tab >>Impact of oxidation-induced ordering on the electrical and mechanical properties of a polythiophene co-processed with bistriflimidic acid
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2023 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 11, no 24, p. 8091-8099Article in journal (Refereed) Published
Abstract [en]

The interplay between the nanostructure of a doped polythiophene with oligoether side chains and its electrical as well as mechanical properties is investigated. The degree of order of the polymer is found to strongly vary when co-processed with bistriflimidic acid (H-TFSI). The neat polythiophene as well as strongly oxidized material are largely disordered while intermediate concentrations of H-TFSI give rise to a high degree of pi-stacking. The structural disorder of strongly oxidized material correlates with a decrease in the kinetic fragility with H-TFSI concentration, suggesting that positive interactions between TFSI anions and the polymer reduce the ability to crystallize. The electrical conductivity as well as the Youngs modulus first increase upon the addition of 4-10 mol% of H-TFSI, while the loss of pi-stacking observed for strongly oxidized material more significantly affects the latter. As a result, material comprising 25 mol% H-TFSI displays an electrical conductivity of 58 S cm(-1) but features a relatively low Youngs modulus of only 80 MPa. Decoupling of the electrical and mechanical properties of doped conjugated polymers may allow the design of soft conductors that are in high demand for wearable electronics and bioelectronics.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:liu:diva-190632 (URN)10.1039/d2tc03927c (DOI)000890622800001 ()
Note

Funding Agencies|Swedish Research Council [2016-05990, 2018-03824]; European Union [955837]; Knut and Alice Wallenberg Foundation through a Wallenberg Academy Fellowship Prolongation grant

Available from: 2022-12-19 Created: 2022-12-19 Last updated: 2023-11-09Bibliographically approved
Chennit, K., Delavari, N., Mekhmoukhen, S., Boukraa, R., Fillaud, L., Zrig, S., . . . Mattana, G. (2023). Inkjet-Printed, Coplanar Electrolyte-Gated Organic Field-Effect Transistors on Flexible Substrates: Fabrication, Modeling, and Applications in Biodetection. Advanced Materials Technologies, 8(2), Article ID 2200300.
Open this publication in new window or tab >>Inkjet-Printed, Coplanar Electrolyte-Gated Organic Field-Effect Transistors on Flexible Substrates: Fabrication, Modeling, and Applications in Biodetection
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2023 (English)In: Advanced Materials Technologies, E-ISSN 2365-709X, Vol. 8, no 2, article id 2200300Article in journal (Refereed) Published
Abstract [en]

The first example of inkjet-printed, electrolyte-gated organic field-effect transistors, fabricated on flexible polyimide substrates is presented. The inter-digitated source and drain electrodes, and the coplanar gate electrodes, are inkjet-printed using a homemade gold nanoparticle ink. A semiconducting ink based on the p-type, organic semiconductor poly[2,5-(2-octyldodecyl)-3,6-diketopyrrolopyrrole-alt-5,5-(2,5-di(thien-2-yl)thieno [3,2-b] thiophene)] (DPP-DTT) is formulated and inkjet-printed onto the channel. The performances of inkjet-printed, coplanar devices are compared to those of transistors whose gate electrode consists in a metallic wire inserted in the electrolyte. Printed transistors show excellent electrical properties with field-effect mobility as high as 0.04 cm(2) V-1 s(-1). The electrical behavior of inkjet-printed, coplanar devices is also modeled using the Nernst-Planck-Poisson (NPP) equations, where the output and transfer curves are calculated based on the charge and potential distribution inside the device. Good quantitative agreement between the simulation and experiments is achieved, outlining the attainable use of NPP simulations as predictive tools for device design and optimization. To demonstrate an example of application, printed transistors are functionalized for the detection of complementary DNA strands. This study opens an avenue for the next generation of low-cost, flexible sensors and circuits, both through experimental studies and device modeling.

Place, publisher, year, edition, pages
Wiley, 2023
Keywords
biodetection; electrolyte-gated field-effect transistors; inkjet-printing; finite element modeling; Nernst-Planck-Poisson equations
National Category
Other Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
urn:nbn:se:liu:diva-189308 (URN)10.1002/admt.202200300 (DOI)000864394700001 ()2-s2.0-85139425758 (Scopus ID)
Note

Funding Agencies|French National Research Agency (Agence Nationale de la Recherche) [ANR-17-CE08-0025]; Swedish Research Council [2017-04474]

Available from: 2022-10-19 Created: 2022-10-19 Last updated: 2024-01-10Bibliographically approved
Keene, S. T., Gueskine, V., Berggren, M., Malliaras, G. G., Tybrandt, K. & Zozoulenko, I. (2022). Exploiting mixed conducting polymers in organic and bioelectronic devices. Physical Chemistry, Chemical Physics - PCCP, 24(32), 19144-19163
Open this publication in new window or tab >>Exploiting mixed conducting polymers in organic and bioelectronic devices
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2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 32, p. 19144-19163Article, review/survey (Refereed) Published
Abstract [en]

Efficient transport of both ionic and electronic charges in conjugated polymers (CPs) has enabled a wide range of novel electrochemical devices spanning applications from energy storage to bioelectronic devices. In this Perspective, we provide an overview of the fundamental physical processes which underlie the operation of mixed conducting polymer (MCP) devices. While charge injection and transport have been studied extensively in both ionic and electronic conductors, translating these principles to mixed conducting systems proves challenging due to the complex relationships among the individual materials properties. We break down the process of electrochemical (de)doping, the basic feature exploited in mixed conducting devices, into its key steps, highlighting recent advances in the study of these physical processes in the context of MCPs. Furthermore, we identify remaining challenges in further extending fundamental understanding of MCP-based device operation. Ultimately, a deeper understanding of the elementary processes governing operation in MCPs will drive the advancement in both materials design and device performance.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2022
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-187730 (URN)10.1039/d2cp02595g (DOI)000837602700001 ()35942679 (PubMedID)
Note

Funding Agencies|European Union [101022365]; Knut and Alice Wallenberg Foundation; Wallenberg Wood Science Center; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University [2009-00971]; Swedish Foundation for Strategic Research; H2020-EU-FET Open MITICS [964677]

Available from: 2022-08-30 Created: 2022-08-30 Last updated: 2023-04-11Bibliographically approved
Pang, J., Mehandzhiyski, A. & Zozoulenko, I. (2022). Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability. Cellulose, 29, 9493-9509
Open this publication in new window or tab >>Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability
2022 (English)In: Cellulose, ISSN 0969-0239, E-ISSN 1572-882X, Vol. 29, p. 9493-9509Article in journal (Refereed) Published
Abstract [en]

The Martini coarse-grained force field is one of the most popular coarse-grained models for molecular dynamics (MD) modelling in biology, chemistry, and material science. Recently, a new force field version, Martini 3, had been reported with improved interaction balance and many new bead types. Here, we present a new cellulose nanocrystal (CNC) model based on Martini 3. The calculated CNC structures, lattice parameters, and mechanical properties reproduce experimental measurements well and provide an improvement over previous CNC models. Then, surface modifications with COO- groups and interactions with Na+ ions were fitted based on the atomistic MD results to reproduce the interactions between surface-modified CNCs. Finally, the colloidal stability and dispersion properties were studied with varied NaCl concentrations and a good agreement with experimental results was found. Our work brings new progress toward CNC modelling to describe different surface modifications and colloidal solutions that were not available in previous coarse-grained models. [GRAPHICS] .

Place, publisher, year, edition, pages
Springer, 2022
Keywords
Martini 3; Coarse-grained molecular dynamics simulations; Cellulose nanocrystal (CNC); TEMPO surface modification; Colloidal stability
National Category
Other Chemistry Topics
Identifiers
urn:nbn:se:liu:diva-189314 (URN)10.1007/s10570-022-04863-5 (DOI)000865202700001 ()
Note

Funding Agencies|Linkoping University; Knut and Alice Wallenberg foundation through the Wallenberg Wood Science Center at Linkoping University

Available from: 2022-10-19 Created: 2022-10-19 Last updated: 2023-08-25Bibliographically approved
Gerasimov, J. Y., Halder, A., Mousa, A. H., Ghosh, S., Padinhare, H., Abrahamsson, T., . . . Fabiano, S. (2022). Rational Materials Design for In Operando Electropolymerization of Evolvable Organic Electrochemical Transistors. Advanced Functional Materials, 32(32), Article ID 2202292.
Open this publication in new window or tab >>Rational Materials Design for In Operando Electropolymerization of Evolvable Organic Electrochemical Transistors
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2022 (English)In: Advanced Functional Materials, ISSN 1616-301X, E-ISSN 1616-3028, Vol. 32, no 32, article id 2202292Article in journal (Refereed) Published
Abstract [en]

Organic electrochemical transistors formed by in operando electropolymerization of the semiconducting channel are increasingly becoming recognized as a simple and effective implementation of synapses in neuromorphic hardware. However, very few studies have reported the requirements that must be met to ensure that the polymer spreads along the substrate to form a functional conducting channel. The nature of the interface between the substrate and various monomer precursors of conducting polymers through molecular dynamics simulations is investigated, showing that monomer adsorption to the substrate produces an increase in the effective monomer concentration at the surface. By evaluating combinatorial couples of monomers baring various sidechains with differently functionalized substrates, it is shown that the interactions between the substrate and the monomer precursor control the lateral growth of a polymer film along an inert substrate. This effect has implications for fabricating synaptic systems on inexpensive, flexible substrates.

Place, publisher, year, edition, pages
Wiley-V C H Verlag GMBH, 2022
Keywords
2, 3-dihydrothieno[3, 4]dioxin-5-yl)thiophene, 4-b][1, 5-bis(2, electropolymerization, ETE-S, evolvable transistors, organic electrochemical transistors, silanes, synaptic transistors
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:liu:diva-185636 (URN)10.1002/adfm.202202292 (DOI)000799455500001 ()
Note

Funding: Swedish Foundation for Strategic Research [RMX18-0083]; Swedish Research Council [2018-06197]; European Research Council [834677]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [SFO-Mat-LiU 2009-00971]; Knut and Alice Wallenberg Foundation; Onnesjo Foundation

Available from: 2022-06-07 Created: 2022-06-07 Last updated: 2023-12-28Bibliographically approved
Modarresi, M. & Zozoulenko, I. (2022). Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations. Physical Chemistry, Chemical Physics - PCCP, 24(36), 22073-22082
Open this publication in new window or tab >>Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations
2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 36, p. 22073-22082Article in journal (Refereed) Published
Abstract [en]

Poly(3,4-ethylenedioxythiophene) : polystyrene sulfonate (PEDOT : PSS) is one of the most important conducting polymers. In its pristine form its electrical conductivity is low, but it can be enhanced by several orders of magnitude by solvent treatment, e.g. dimethyl sulfoxide (DMSO). There are various (and often conflicting) explanations of this effect suggested in the experimental literature, but its theoretical understanding based on simulation and modelling accounting for the complex realistic morphology of PEDOT : PSS is missing. Here, we report Martini coarse-grained molecular dynamics simulation for the DMSO solvent treatment of the PEDOT : PSS film. We show that during solvent treatment a part of the deprotonated PSS chains are dissolved in the electrolyte. After the solvent treatment and subsequent drying, the PEDOT-rich regions become closer to each other, with a part of the PEDOT chains penetrating into the PSS-rich regions. This leads to an efficient coupling between PEDOT-rich regions, leading to the enhancement of the conductivity. Another factor leading to the conductivity improvement is the pi-pi stacking enhancement resulting in more pi-pi stacks in the film and in the increased average size of PEDOT crystallites. Our results demonstrate that course-grained molecular dynamics simulations of a realistic system represent a powerful tool enabling theoretical understanding of important morphological features of conducting polymers, which, in turn, represents a prerequisite for materials design and improvement.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2022
National Category
Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-188620 (URN)10.1039/d2cp02655d (DOI)000850830200001 ()36073134 (PubMedID)
Note

Funding Agencies|Swedish Research Council [2016-05990, 2017-04474]; Aforsk

Available from: 2022-09-20 Created: 2022-09-20 Last updated: 2023-04-11Bibliographically approved
Moser, M., Gladisch, J., Ghosh, S., Hidalgo, T. C., Ponder Jr., J. F., Sheelamanthula, R., . . . McCulloch, I. (2021). Controlling Electrochemically Induced Volume Changes in Conjugated Polymers by Chemical Design: from Theory to Devices. Advanced Functional Materials, n/a(n/a)
Open this publication in new window or tab >>Controlling Electrochemically Induced Volume Changes in Conjugated Polymers by Chemical Design: from Theory to Devices
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2021 (English)In: Advanced Functional Materials, ISSN 1616-301X, E-ISSN 1616-3028, Advanced Functional Materials, Vol. n/a, no n/aArticle in journal (Refereed) Published
Abstract [en]

Electrochemically induced volume changes in organic mixed ionic-electronic conductors (OMIECs) are particularly important for their use in dynamic microfiltration systems, biomedical machinery, and electronic devices. Although significant advances have been made to maximize the dimensional changes that can be accomplished by OMIECs, there is currently limited understanding of how changes in their molecular structures impact their underpinning fundamental processes and their performance in electronic devices. Herein, a series of ethylene glycol functionalized conjugated polymers is synthesized, and their electromechanical properties are evaluated through a combined approach of experimental measurements and molecular dynamics simulations. As demonstrated, alterations in the molecular structure of OMIECs impact numerous processes occurring during their electrochemical swelling, with sidechain length shortening decreasing the number of incorporated water molecules, reducing the generated void volumes and promoting the OMIECs to undergo different phase transitions. Ultimately, the impact of these combined molecular processes is assessed in organic electrochemical transistors, revealing that careful balancing of these phenomena is required to maximize device performance.

Place, publisher, year, edition, pages
Wiley, 2021
Keywords
bioelectronics, electrochemical swelling, MD simulations, organic electrochemical transistors, organic mixed ionic-electronic conductors
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:liu:diva-175346 (URN)10.1002/adfm.202100723 (DOI)000640753600001 ()
Note

Funding agencies: KAUSTKing Abdullah University of Science & Technology; Office of Sponsored Research (OSR) [OSR-2018-CRG/CCF-3079, OSR-2019-CRG8-4086, OSR-2018-CRG7-3749]; ERC Synergy Grant SC2 [610115]; European UnionEuropean Commission [952911, 862474]; EPSRCUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/T026219/1]; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation; Wallenberg Wood Science Center [KAW 2018.0452]; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; TomKat Center for Sustainable Energy at Stanford University

Available from: 2021-04-28 Created: 2021-04-28 Last updated: 2021-12-29Bibliographically approved
Pang, J., Baitenov, A., Montanari, C., Samanta, A., Berglund, L., Popov, S. & Zozoulenko, I. (2021). Light Propagation in Transparent Wood: Efficient Ray‐Tracing Simulation and Retrieving an Effective Refractive Index of Wood Scaffold. Advanced Photonics Research, 2(11), 2100135-2100135
Open this publication in new window or tab >>Light Propagation in Transparent Wood: Efficient Ray‐Tracing Simulation and Retrieving an Effective Refractive Index of Wood Scaffold
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2021 (English)In: Advanced Photonics Research, Vol. 2, no 11, p. 2100135-2100135Article in journal (Refereed) Published
Abstract [en]

Transparent wood (TW), a biocomposite material demonstrating optical transparency in the visible range, has attracted much interest in recent years due to great potential for ecofriendly applications, for instance, in construction industry and functionalized organic materials. Optical properties of TW, including transparency and haze, depend on a particular structure of cellulose-based backbone compound, (mis-)matching of the refractive indices (RIs) between TW compounds, and the polymer matrix. Although there are data of cellulose RIs for various forms of cellulose (fibers, powder, hot-pressed films, etc.), these values might differ from an effective RI of the TW substrate. Herein, a numerical model of light propagation in the TW, based on the real cellular structure in wood, is presented and applied to estimate an effective RI of the delignified wood reinforcement in the experimentally investigated TW material. Ray-tracing and rigorous electromagnetic approaches are compared for modeling light propagation in the TW. Ray tracing demonstrates considerably simplified yet accurate and efficient solutions. The work brings substantial progress toward realistic and practical wood modeling for the purpose of applications, materials design, and fundamental studies.

Place, publisher, year, edition, pages
Wiley, 2021
National Category
Composite Science and Engineering
Identifiers
urn:nbn:se:liu:diva-197187 (URN)10.1002/adpr.202100135 (DOI)
Note

Funding agencies: Knut and Alice Wallenberg foundation through the Wallenberg Wood Science Center at KTH Royal Institute of Technology and Linköping University European Research Council Advanced Grant Wood NanoTech. Grant Number: 742733

Available from: 2023-08-25 Created: 2023-08-25 Last updated: 2023-08-25Bibliographically approved
Kim, N., Petsagkourakis, I., Chen, S., Berggren, M., Crispin, X., Jonsson, M. & Zozoulenko, I. (2019). Electric transport properties in PEDOT thin films (4ed.). In: John R. Reynolds; Barry C. Thompson; Terje A. Skotheim (Ed.), Conjugated polymers: properties, processing, and applications (pp. 45-128). Boca Raton: CRC Press
Open this publication in new window or tab >>Electric transport properties in PEDOT thin films
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2019 (English)In: Conjugated polymers: properties, processing, and applications / [ed] John R. Reynolds; Barry C. Thompson; Terje A. Skotheim, Boca Raton: CRC Press, 2019, 4, p. 45-128Chapter in book (Refereed)
Abstract [en]

In this chapter, the authors summarize their understanding of Poly(3,4-ethylenedioxythiophene) (PEDOT), with respect to its chemical and physical fundamentals. They focus upon the structure of several PEDOT systems, from the angstrom level and up, and the impact on both electronic and ionic transport. The authors discuss the structural properties of PEDOT:X and PEDOT:poly(styrenesulfonate) based on experimental data probed at the scale ranging from angstrom to submicrometer. The morphology of PEDOT is influenced by the nature of counter-ions, especially at high oxidation levels. The doping anions intercalate between PEDOT chains to form a “sandwich” structure to screen the positive charges in PEDOT chains. The authors provide the main transport coefficients such as electrical conductivity s, Seebeck coefficient S, and Peltier coefficient σ, starting from a general thermodynamic consideration. The optical conductivity of PEDOT has also been examined based on the effective medium approximation, which is normally used to describe microscopic permittivity properties of composites made from several different constituents.

Place, publisher, year, edition, pages
Boca Raton: CRC Press, 2019 Edition: 4
National Category
Materials Engineering Bio Materials
Identifiers
urn:nbn:se:liu:diva-160891 (URN)10.1201/9780429190520-3 (DOI)9780429190520 (ISBN)
Available from: 2019-10-14 Created: 2019-10-14 Last updated: 2023-12-06Bibliographically approved
Mitraka, E., Gryszel, M., Vagin, M., Jafari, M. J., Singh, A., Warczak, M., . . . Glowacki, E. (2019). Electrocatalytic Production of Hydrogen Peroxide with Poly(3,4-ethylenedioxythiophene) Electrodes. Advanced Sustainable Systems, 3(2), 1-6, Article ID 1800110.
Open this publication in new window or tab >>Electrocatalytic Production of Hydrogen Peroxide with Poly(3,4-ethylenedioxythiophene) Electrodes
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2019 (English)In: Advanced Sustainable Systems, ISSN 2366-7486, Vol. 3, no 2, p. 1-6, article id 1800110Article in journal (Refereed) Published
Abstract [en]

Electrocatalysis for energy‐efficient chemical transformations is a central concept behind sustainable technologies. Numerous efforts focus on synthesizing hydrogen peroxide, a major industrial chemical and potential fuel, using simple and green methods. Electrochemical synthesis of peroxide is a promising route. Herein it is demonstrated that the conducting polymer poly(3,4‐ethylenedioxythiophene), PEDOT, is an efficient and selective heterogeneous catalyst for the direct reduction of oxygen to hydrogen peroxide. While many metallic catalysts are known to generate peroxide, they subsequently catalyze decomposition of peroxide to water. PEDOT electrodes can support continuous generation of high concentrations of peroxide with Faraday efficiency remaining close to 100%. The mechanisms of PEDOT‐catalyzed reduction of O2 to H2O2 using in situ spectroscopic techniques and theoretical calculations, which both corroborate the existence of a chemisorbed reactive intermediate on the polymer chains that kinetically favors the selective reduction reaction to H2O2, are explored. These results offer a viable method for peroxide electrosynthesis and open new possibilities for intrinsic catalytic properties of conducting polymers.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2019
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-163609 (URN)10.1002/adsu.201800110 (DOI)000458426200002 ()
Available from: 2020-02-17 Created: 2020-02-17 Last updated: 2023-12-06Bibliographically approved
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Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0002-6078-3006

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