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arXiv · 0810.2676

Dynamical simulations of polaron transport in conjugated polymers with the inclusion of electron-electron interactions

Haibo Ma·Ulrich Schollwoeck
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Abstract

Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbard model (EHM) and Su-Schrieffer-Heeger (SSH) model. Nearly all relevant electron-phonon and electron-electron interactions are fully taken into account by solving the time-dependent Schrödinger equation for the $π$-electrons and the Newton's equation of motion for the backbone monomer displacements by virtue of the combination of the adaptive time-dependent density matrix renormalization group (TDDMRG) and classical molecular dynamics (MD). We find that after a smooth turn-on of the external electric field the polaron is accelerated at first and then moves with a nearly constant velocity as one entity consisting of both the charge and the lattice deformation. An ohmic region (3 mV/$\textÅ$ $\leq E_0\leq$ 9 mV/$\textÅ$) where the stationary velocity increases linearly with the electric field strength is observed for the case of $U$=2.0 eV and $V$=1.0 eV. The maximal velocity is well above the speed of sound. Below 3 mV/$\textÅ$ the polaron velocity increases nonlinearly and in high electric fields with strength $E_0\geq$ 10.0 mV/$\textÅ$ the polaron will become unstable and dissociate. The relationship between electron-electron interaction strengths and polaron transport is also studied in detail. We find that the the on-site Coulomb interactions $U$ will suppress the polaron transport and small nearest-neighbor interactions $V$ values are also not beneficial to the polaronic motion while large $V$ values favor the polaron transport.

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Haibo Ma, Ulrich Schollwoeck. 2008-10-15. Dynamical simulations of polaron transport in conjugated polymers with the inclusion of electron-electron interactions. https://doi.org/10.1021/jp809045r

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