INTERACTION OF HYDRATED IONS WITH CONJUGATED ORGANIC MOLECULES AND THEIR INFLUENCE ON ELECTROCHEMICAL DOPING

Victor Hugo de Oliveira Carvalho; Jordana Mello Lunardelli; Ernesto Osvaldo Wrasse; Douglas Jose Coutinho

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Submission

Paper Title

INTERACTION OF HYDRATED IONS WITH CONJUGATED ORGANIC MOLECULES AND THEIR INFLUENCE ON ELECTROCHEMICAL DOPING

Authors

Victor Hugo de Oliveira Carvalho
Jordana Mello Lunardelli
Ernesto Osvaldo Wrasse
Douglas Jose Coutinho

Modality

Pôster

Subject area

Simulação computacional / Teoria

Publishing Date

12/12/2023

Country of Publishing

Brasil

Language of Publishing

Inglês

Paper Page

https://www.even3.com.br/anais/workshop-do-ineo-2023/611892-interaction-of-hydrated-ions-with-conjugated-organic-molecules-and-their-influence-on-electrochemical-doping

ISBN

978-65-272-0088-8

Keywords

electrochemical doping, DFT, organic molecule, organic electronics,

Summary

Modern electronic devices are primarily based on doped silicon materials, either p-type or n-type doped. The doping of a material allows the modification of the optoelectronic properties, adjusting it according to the purpose of the application. Organic electronic devices have emerged as an alternative to traditional inorganic ones, offering some advantages such as low cost, printing techniques for small and large areas devices, and biocompatibility. The conjugated organic material also can be doped in a reversible and controlled way as in the case of electrochemical doping. However, the fundamentals of this type of doping are still not completely understood. For example, it has recently been shown that the efficiency of electrochemical doping depends on factors such as the composition of the electrolyte, the physicochemical properties of the organic molecule, the morphology of the film, and the applied voltage [1-3]. In this work, we theoretically investigated the interaction of isolated or hydrated ions with two polymers based on the thiophene ring, P3HT and P3MEEET, using the DFT technique. The calculations were performed using the SIESTA computational code with the GGA-PBE functional. In particular, the binding energy and the electronic and structural properties of the complexes were calculated. Our results indicate that the interaction of Cl and ClO4 anions with P3HT and P3MEEET monomers, isolated or hydrated, form a stable complex with the introduction of levels in the middle of the semiconductor gap. The introduction of levels in the middle of the gap in the semiconductor explains, for example, the appearance of absorption bands in the IR spectra of these materials simultaneously with the reduction of the S0-S1 transition. Thus, the efficiency of electrochemical doping must be more related to the injection of ions at the polymer/electrolyte interface and their migration than to the electronic characteristics of the molecules involved. [1] ACS Appl. Mater. Interfaces 2020, 12, 13029-13039 [2] J. Am. chem. Soc. 2019, 141, 4345-4354 [3] Chem. Mater. 2018, 30, 5380-5389

Title of the Event: Workshop do INEO 2023
City of the Event: Nazaré Paulista
Title of the Proceedings of the event: Anais do Workshop INEO 2023
Name of the Publisher: Even3
Means of Dissemination: Meio Digital

How to cite

CARVALHO, Victor Hugo de Oliveira et al.. INTERACTION OF HYDRATED IONS WITH CONJUGATED ORGANIC MOLECULES AND THEIR INFLUENCE ON ELECTROCHEMICAL DOPING.. In: Anais do workshop INEO 2023. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2023. Available in: https//www.even3.com.br/anais/workshop-do-ineo-2023/611892-INTERACTION-OF-HYDRATED-IONS-WITH-CONJUGATED-ORGANIC-MOLECULES-AND-THEIR-INFLUENCE-ON-ELECTROCHEMICAL-DOPING. Access in: 26/12/2024