De-doping Tendencies of Conducting Polymers based on First-Principles Calculations

Gi Wan Jeon, Jae Won Jang

Research output: Contribution to journalArticlepeer-review

Abstract

In this study, we analyzed the de-doping tendency of five representative conducting polymers polypyrrole (PPy), poly(3,4-ethylenedioxythiophene) (PEDOT), polythiophene (PT), polyaniline (PANI), and polyphenylene sulfide (PPS), which have chain structures. We analyzed the changes in the total energy and in the electron distribution when electrons are removed from the conducting polymers and found that, compared to the others, PEDOT had the largest total energy change due to de-doping. The conductive polymers show different oxidation tendency which would result in different total energy changes. These results will be helpful for characterizing the properties of conducting polymer compounds mixed with two or more conducting polymer components.

Original languageEnglish
Pages (from-to)299-303
Number of pages5
JournalNew Physics: Sae Mulli
Volume70
Issue number4
DOIs
StatePublished - 1 Apr 2020

Keywords

  • Ab-initio calculation
  • Conducting polymer
  • Oxidation

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