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Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study

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Abstract

The conductive properties of polypyrrole chains doped with ClO4 − or MoO4 2− anions and the existence of polarons and bipolarons in these doped polypyrrole chains were investigated by performing computational calculations based on density functional theory (DFT). Doping with these anions was found to decrease the band gap of the polypyrrole. Theoretical calculations revealed that changing the type of oxidative agent applied does not affect the conversion of polypyrrole into a conducting polymer, but the conductivity of the doped polypyrrole does depend on the ratio of oxidant to polypyrrole.

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Acknowledgements

This research was funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 104.02-2013.69.

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Authors and Affiliations

  1. Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Road, Cau Giay District, Hanoi, Vietnam

    Nguyen Ngoc Ha, Ngo Tuan Cuong, Hoang Van Hung & Vu Quoc Trung

  2. Faculty of Basic Sciences, Hanoi University of Mining and Geology, 18 Vien Street, Duc Thang Ward, Bac Tu Liem District, Hanoi, Vietnam

    Ha Manh Hung

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Ha, N.N., Cuong, N.T., Van Hung, H. et al. Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study. J Mol Model 23, 336 (2017). https://doi.org/10.1007/s00894-017-3509-3

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