Highly doped organic polymers have emerged as prominent candidates within novel technological disciplines, yet the fundamental correlation between structure and charge transport characteristics still remains missing. Toward this objective, an efficient model reduction scheme for highly doped polymer chains is developed considering the paradigmatic case of poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT–PSS). The reduced model accounts for the chemical and structural details of the conducting polymer chain in addition to the long-range Coulombic interactions between charge carriers (holes) and dopant ions and the Coulombic repulsion between holes residing on the PEDOT chain. The model is shown to reproduce the intrachain hole-density profile of bulk polymer chains within a mean-field description. Furthermore, and critically, the model is adept at determining the energy distribution of doped PEDOT samples that in effect, influences the hole distribution among polymer chains. The hole distribution so obtained broadly upholds the approximation of a homogeneous charge-carrier distribution in doped polymers commonly found in the literature. In addition, it is observed that the spin configuration of the charge carriers dictates the energetics of the doped chains while it is a critical function of the chain length, carrier density, and disorder parameters.

中文翻译：

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高掺杂半导体聚合物电子结构的有效模型简化方案


高掺杂有机聚合物已成为新技术学科中的重要候选者，但结构和电荷传输特性之间的基本相关性仍然缺失。为了实现这一目标，考虑到聚（3,4-乙烯二氧噻吩）-聚（苯乙烯磺酸盐）（PEDOT-PSS） 的范例，开发了一种高效的高掺杂聚合物链模型简化方案。简化的模型除了考虑电荷载流子（空穴）和掺杂剂离子之间的长程库仑相互作用以及 PEDOT 链上空穴之间的库仑排斥外，还考虑了导电聚合物链的化学和结构细节。该模型在平均场描述中再现了块状聚合物链的链内空穴密度曲线。此外，至关重要的是，该模型擅长确定掺杂 PEDOT 样品的能量分布，这实际上会影响聚合物链之间的空穴分布。这样获得的空穴分布大致支持文献中常见的掺杂聚合物中均匀电荷载流子分布的近似值。此外，据观察，电荷载流子的自旋配置决定了掺杂链的能量，而它是链长、载流子密度和无序参数的关键函数。