Ceramics-Silikáty 61, (2) 127 - 135 (2017) |
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MODELLING OF CHARGE CARRIER MOBILITY FOR TRANSPORT BETWEEN ELASTIC POLYACETYLENE-LIKE POLYMER NANORODS
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Menšík M. 1, Sun S.J. 2, Toman P. 1, Král K. 3
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1 Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic,
Heyrovsky Sq. 2, 162 06 Prague 6, Czech Republic
2 Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan
3 Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 01 Praha 8, Czech Republic
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Keywords: Charge carrier mobility, Polymers, Electron-phonon coupling, Polyacetylene
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A quantum model solving the charge carrier 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), 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 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. |
 PDF (1.6 MB) |
doi: 10.13168/cs.2017.0007
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