Origin of the material dependence of temperature coefficient of redox potential in conjugated polymers

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<jats:title>Abstract</jats:title> <jats:p>The thermal coefficient <jats:italic>α</jats:italic> (=<jats:italic>d</jats:italic> <jats:italic>V</jats:italic>/<jats:italic>d</jats:italic> <jats:italic>T</jats:italic>) of the redox potential (<jats:italic>V</jats:italic>) is an important physical parameter for thermal energy harvesting. To clarify the microscopic origin of <jats:italic>α</jats:italic> in conjugated polymers, we compared <jats:italic>α</jats:italic> and the physical quantity obtained by a quantum chemistry calculation in typical polymers with small monomer molecular weight. We observed a strong correlation between <jats:italic>α</jats:italic> and the number (<jats:italic>N</jats:italic> <jats:sub>active</jats:sub>) of the active atom, which is defined as the atom whose variation of the Mulliken charge (Δ<jats:italic>q</jats:italic>) at the oxidation process is beyond a threshold (Δ<jats:italic>q</jats:italic> <jats:sub>th</jats:sub>). We interpreted the material dependence of <jats:italic>α</jats:italic> in terms of <jats:italic>N</jats:italic> <jats:sub>active</jats:sub>, because active atoms have a significant effect on the configuration entropy of the surrounding solvent molecules.</jats:p>

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