Polaron dynamics in molecular polysilane wires

Abstract

Intrachain charge carrier transport was studied by means of theoretical computing on the model polymer poly[methyl(phenyl)silylene]. The Marcus theory, in which a dynamic electron–phonon coupling term was inserted into the reorganisation energy, was used for the modelling. The on chain charge carrier mobility was determined as 0·06 cm2 V−1 s−1 for 16 mer. For 20 mer, the lower value was found (i.e. 0·005 cm2 V−1 s−1). The experimental value obtained by microwave photoconductivity and time resolved terahertz spectroscopy (pump and probe method) was reported as 0·02 cm2 V−1 s−1.