  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.

Materials Science