无序半导体聚合物中的载流子跳跃：Miller-Abrahams模型的准确性如何？
Carrier hopping in disordered semiconducting polymers: How accurate is the Miller-Abrahams model?
摘要：
根据体系的原子结构、相应的电子态以及它们与所有声子模的耦合，我们对强无序共轭聚合物中的载流子跳跃率进行了直接计算。我们发现，跳频速率对距离的依赖性和迁移率对温度的依赖性显着不同于简单的Miller-Abrahams模型，无论模型中的参数的选择。提出并验证了一个新的模型，该模型能较好地描述系统中的跳跃率，避免了电子-声子耦合常数的显式计算。我们的研究结果表明，除了电子态密度，声子态密度和波函数的空间重叠是必要的量，以正确地描述无序共轭聚合物中的载流子跳跃。
英文摘要：
We performed direct calculations of carrier hopping rates in strongly disordered conjugated polymers based on the atomic structure of the system, the corresponding electronic states and their coupling to all phonon modes. We found that the dependence of hopping rates on distance and the dependence of the mobility on temperature are significantly different than the ones stemming from the simple Miller-Abrahams model, regardless of the choice of the parameters in the model. A new model that satisfactorily describes the hopping rates in the system and avoids the explicit calculation of electron-phonon coupling constants was then proposed and verified. Our results indicate that, in addition to electronic density of states, the phonon density of states and the spatial overlap of the wavefunctions are the quantities necessary to properly describe carrier hopping in disordered conjugated polymers.
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