title: Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries.
abstract: Conducting polymers are being considered promising candidates for sustainable organic batteries mainly due to their fast electron transport properties and high recyclability. In this work, the key properties of polythiophene and polypyridine have been assessed through a combined theoretical and experimental study focusing on such applications. A theoretical protocol has been developed to calculate redox potentials in solution within the framework of the density functional theory and using continuous solvation models. Here, the evolution of the electrochemical properties of solvated oligomers as a function of the length of the chain is analyzed and then the polymer properties are estimated via linear regressions using ordinary least square. The predicted values were verified against our electrochemical experiments. This protocol can now be employed to screen a large database of compounds in order to identify organic electrodes with superior properties.
authors.affiliation: Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 530, S75121, Uppsala, Sweden. rafaelbna@gmail.com.
authors.forename: Rafael B
authors.identifier: http://orcid.org/0000-0002-3964-2807
authors.initials: RB
authors.lastname: Araujo
authors.affiliation: Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 530, S75121, Uppsala, Sweden. rafaelbna@gmail.com.
authors.forename: Amitava
authors.initials: A
authors.lastname: Banerjee
authors.affiliation: Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 530, S75121, Uppsala, Sweden. rafaelbna@gmail.com and Centre for Clean Energy and Nanoconvergence, Hindustan University, Chennai, India.
authors.forename: Puspamitra
authors.initials: P
authors.lastname: Panigrahi
authors.affiliation: Nanotechnology and Functional Materials, Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, Box 534, SE-751 21 Uppsala, Sweden.
authors.forename: Li
authors.initials: L
authors.lastname: Yang
authors.affiliation: Nanotechnology and Functional Materials, Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, Box 534, SE-751 21 Uppsala, Sweden.
authors.forename: Martin
authors.initials: M
authors.lastname: Sjödin
authors.affiliation: Nanotechnology and Functional Materials, Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, Box 534, SE-751 21 Uppsala, Sweden.
authors.forename: Maria
authors.initials: M
authors.lastname: Strømme
authors.affiliation: Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 530, S75121, Uppsala, Sweden. rafaelbna@gmail.com.
authors.forename: C Moyses
authors.initials: CM
authors.lastname: Araujo
authors.affiliation: Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 530, S75121, Uppsala, Sweden. rafaelbna@gmail.com and Applied Materials Physics, Departments of Materials and Engineering, Royal Institute of Technology (KTH), S-10044, Stockholm, Sweden.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja