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 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), here 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 30x24x24 wall cabinet groups.We observed also non-trivial mobility dependences on the 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.