Charge carrier solvation and large polaron formation on a polymer chain revealed in model ab initio computations

Abstract

When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjustment pattern. A different mechanism of self-localization is the solvation of charge carriers expected to take place when the polymer chain is immersed in polar media such as common solvents. We use state-of-the-art ab initio computations in conjunction with the Polarizable Continuum Model to unequivocally demonstrate solvation-induced self-consistent charge localization into large-radius one-dimensional (1D) polarons on long $C_N{H}_2$ carbon chains with the polyynic structure. Within the framework used, the solvation results in a much more pronounced charge localization. We believe this mechanism of polaron formation to be of relevance for various 1D semiconductors in polar environments.

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• Solvation-induced one-dimensional polarons and electron transfer