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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dynamical Simulations of Polaron Transport in Conjugated Polymers with the Inclusion of Electron—Electron Interactions
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Dynamical Simulations of Polaron Transport in Conjugated Polymers with the Inclusion of Electron—Electron Interactions

机译：包含电子-电子相互作用的共轭聚合物中极化子传输的动力学模拟

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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 Schrodinger 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 ≤ E0 ≤ 9 mV/A) 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/A, the polaron velocity increases nonlinearly, and in high electric fields with strengths of E0 ≥ 10.0 mV/A, 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 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.
机译：在组合的扩展Hubbard模型（EHM）和Su-Schrieffer-Heeger（SSH）模型中，在存在外部时间依赖性电场的情况下，进行了共轭聚合物中极化子传输的动力学模拟。通过结合自适应时变相结合，通过解π电子的时变薛定inger方程和骨架单体位移的牛顿运动方程，几乎充分考虑了所有相关的电子-声子和电子-电子相互作用。密度矩阵重归一化组（TDDMRG）和经典分子动力学（MD）。我们发现，在外部电场平稳接通之后，极化子首先加速，然后以几乎恒定的速度移动，这是一个既包含电荷又包含晶格变形的实体。对于U = 2.0 eV和V = 1.0 eV的情况，观察到一个欧姆区域（3≤E0≤9 mV / A），在该区域中，固定速度随电场强度线性增加。最大速度远高于声速。低于3 mV / A，极化子速度非线性增加，在强度为E0≥10.0 mV / A的高电场中，极化子将变得不稳定并解离。还详细研究了电子-电子相互作用强度与极化子传输之间的关系。我们发现，现场库仑相互作用U将抑制极化子传输，小的近邻相互作用V值也对极化子运动无益，而较大的V值有利于极化子传输。

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