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https://doi.org/10.3938/NPSM.70.299
De-doping Tendencies of Conducting Polymers based on First-Principles Calculations
New Phys.: Sae Mulli 2020; 70: 299~303
Published online April 29, 2020;  https://doi.org/10.3938/NPSM.70.299
© 2020 New Physics: Sae Mulli.

Gi Wan JEON, Jae-Won JANG*

Department of Physics, Pukyong National University, Busan 48513, Korea
Correspondence to: jjang@pknu.ac.kr
Received February 18, 2020; Revised February 24, 2020; Accepted February 26, 2020.
cc This is an open-access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/3.0/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
PACS numbers: 71.20.Rv, 71.15.Nc, 72.80.Le, 82.35.$-$x
Keywords: Conducting polymer, Ab-initio calculation, Oxidation


May 2020, 70 (5)
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