Model ab initio study of charge carrier solvation and large polaron formation on conjugated carbon chains

Abstract

Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the interaction with a surrounding polar solvent. The solvation mechanism of self-trapping is different from the polaron formation due to coupling with bond-length modulations of the underlying atomic lattice well-known in conjugated polymers. Model ab initio computations employing the hybrid B3LYP density functional in conjunction with the polarizable continuum model are carried out demonstrating the formation of both electron- and hole-polarons. Polarons can emerge entirely due to solvation but even larger degrees of charge localization occur when accompanied by atomic displacements.

References in corpus (3)

• Charge carrier solvation and large polaron formation on a polymer chain revealed in model ab initio computations
• One-dimensional semiconductor in a polar solvent: Solvation and low-frequency dynamics of an excess charge carrier
• Optical absorption from solvation-induced polarons on nanotubes

Cited by in corpus (4)

• Polarons and charge carrier solvation on conjugated carbon chains: A comparative ab initio study
• A comparative ab initio study of neutral and charged kink-solitons on conjugated carbon chains
• A theoretical model obtained in momentum space for charge transport in a system consisting of non-interacting polarons
• Solvation-induced one-dimensional polarons and electron transfer