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The effect of the intramolecular properties in single-carrier polymer diodes

机译：分子内性能对单载体聚合物二极管的影响

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摘要

The electric behaviour of polymer diodes has the influence of several factors such as the electrodes work function, the experimental conditions used to deposit the active component or the chemistry of the polymer. Although experimentally it is possible to study the effect of some of these factors on the device performance, for instance by changing the chemical structure of the polymer used or the type of electrodes, it is impossible to study individually each one of these effects because changing one of them can influence the others. Quantum mechanical calculations have shown that depending on the chemical structure of the polymer, its intramolecular properties (e.g. ionization potential, electron affinity or intramolecular charge mobility) can be changed. To understand the effect of the intramolecular properties in the performance of polymer diodes we use a generalized dynamical Monte Carlo method that considers the nanostructure of the polymer layer and the main electronic processes involved in diode functioning. Our results show that the influence of the intramolecular properties on the electric behaviour of pristine polymer diodes with ohmic contacts depends on the morphology of the polymer layer at nanoscale that can alter not only hole and electron current density for the same applied electric field but also charge density and charge distribution inside the polymer layer.
机译：聚合物二极管的电学行为具有多种因素的影响，例如电极的功函数，用于沉积活性成分的实验条件或聚合物的化学性质。尽管通过实验可以研究其中一些因素对器件性能的影响，例如通过更改所用聚合物的化学结构或电极类型，但由于改变其中一种，无法单独研究这些影响中的每一种他们之中的人会影响其他人。量子力学计算表明，取决于聚合物的化学结构，可以改变其分子内性质（例如电离电势，电子亲和力或分子内电荷迁移率）。为了了解分子内性能对聚合物二极管性能的影响，我们使用广义动力学蒙特卡洛方法，该方法考虑了聚合物层的纳米结构以及涉及二极管功能的主要电子过程。我们的结果表明，分子内性质对具有欧姆接触的原始聚合物二极管的电性能的影响取决于纳米级的聚合物层的形态，该形态不仅可以改变相同施加电场下的空穴和电子电流密度，还可以改变电荷聚合物层内部的密度和电荷分布。

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