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Original Research ARTICLE Provisionally accepted The full-text will be published soon. Notify me

Front. Chem. | doi: 10.3389/fchem.2019.00783

Improved alignment of PEDOT:PSS induced by in-situ crystallization of “green” dimethylsulfone molecules to enhance the polymer thermoelectric performance

 Jianwei Xu1*,  Qiang Zhu1,  Erol Yildirim2,  Xizu Wang1, Xiang Yun Debbie Soo Soo1,  Yun Zheng1, Teck Leong Tan2, Gang Wu2 and  Shuo-Wang Yang2*
  • 1Institute of Materials Research and Engineering (A*STAR), Singapore
  • 2Institute of High Performance Computing (A*STAR), Singapore

Dimethylsulfone (DMSO2), a small organic molecule, was observed to induce the alignment of poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS) via in-situ crystallization in PEDOT:PSS mixture, which was verified by field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD) and atomic force microscopy (AFM). A chemically stable dopant, DMSO2, remarkably raised the electrical conductivity of the PEDOT:PSS film, which was fabricated from pre-mixed solution of PEDOT:PSS and DMSO2, up to 1080 S/cm, and more importantly, such a PEDOT:PSS film showed a long-term humidity stability and it retained near 90% electric conductivity after 60 days, suggesting DMSO2 is promising for an eco-friendly alternative to replace dimethyl sulfoxide (DMSO), ethylene glycol (EG) and various acids dopants that have been widely employed to dope and post-treat PEDOT:PSS. Pairwise interaction energies and free energy of solvation between PEDOT:PSS and DMSO2 were calculated by first-principles and molecular mechanics, respectively, revealing the mechanism of DMSO2 in enhancing the electrical conductivity.

Keywords: Dimethylsulfone, PEDOT : PSS, Thermoelecric, polymer alignment, Crystallization

Received: 14 Jul 2019; Accepted: 30 Oct 2019.

Copyright: © 2019 Xu, Zhu, Yildirim, Wang, Soo, Zheng, Tan, Wu and Yang. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence:
Mx. Jianwei Xu, Institute of Materials Research and Engineering (A*STAR), Singapore, Singapore, jw-xu@imre.a-star.edu.sg
Mx. Shuo-Wang Yang, Institute of High Performance Computing (A*STAR), Singapore, Singapore, yangsw@ihpc.a-star.edu.sg