MODELLING OF CHARGE copyright MOBILITY FOR TRANSPORT BETWEEN ELASTIC POLYACETYLENE-LIKE POLYMER NANORODS

MODELLING OF CHARGE copyright MOBILITY FOR TRANSPORT BETWEEN ELASTIC POLYACETYLENE-LIKE POLYMER NANORODS

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A quantum model solving the charge copyright mobility between polyacetylene-like polymer nanorods is presented.The Bowls Glass model assumes: a) Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b) Hybridization coupling between the polymer backbone and side-groups (or environmental states), which act as hole traps, and c) Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory.We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups.We observed also non-trivial mobility dependences on the Gun Cases and Bags difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration.

Those findings are important for optimization of hybrid opto-electronic devices.