Thermomechanical enhancement of DPP-4T through purposeful π-conjugation disruption

Connor P. Callaway, Joel H. Bombile, Walker Mask, Sean M. Ryno, Chad Risko

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The design of polymer-based organic semiconductors that offer mechanical deformability while maintaining efficient semiconducting characteristics remains a significant challenge. Recent synthetic efforts have incorporated small alkyl segments directly into otherwise π-conjugated polymer backbones to enhance processability, mechanical deformability, and other properties. The resulting polymers can be used as stand-alone materials or as matrix polymers in complementary semiconducting polymer blends offering reasonable charge-carrier transport properties, thermal healing, and deformability. Here, a family of diketopyrrolopyrrole-tetrathiophene variants is explored via large-scale atomistic molecular dynamics simulations to examine the effect of alkyl segments incorporated into the polymer backbone on the polymer structure, dynamics, and thermal properties. Longer alkyl segments lead to polymer chains that are more flexible, compact, and mobile, with lower glass transition temperatures for the condensed phase.

Original languageEnglish
Pages (from-to)559-568
Number of pages10
JournalJournal of Polymer Science
Volume60
Issue number3
DOIs
StatePublished - Jan 2 2022

Bibliographical note

Funding Information:
We thank Dr. Jianguo Mei for fruitful discussions as this project progressed. This work was supported in part by the Office of Naval Research (Award Nos. N00014‐16‐1‐2985 and N00014‐18‐1‐2448) and the National Science Foundation under Cooperative Agreement No. 1849213. Supercomputing resources were provided by the Department of Defense (DoD) through the DoD High Performance Computing Modernization Program (HPCMP; Project No. ONRDC40433481) and by the University of Kentucky Information Technology Department and Center for Computational Sciences (CCS).

Publisher Copyright:
© 2021 Wiley Periodicals LLC.

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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