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Modeling of Actual-Size Organic Electronic Devices from Efficient Molecular-Scale Simulations

机译：通过有效的分子规模模拟对实际尺寸的有机电子设备进行建模

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Rational development of organic electronic devices requires a molecular insight into the structure-performance relationships that can be established for the organic active layers. However, the current molecular-scale simulations of these devices are limited to nanometer sizes, well below the micrometer-sized systems that are needed in order to consider actual-scale morphologies and to reliably model low dopant concentrations and trap densities. Here, by enabling descriptions of both the short-range and the long-range electrostatic interactions in master equation simulations, it is demonstrated that reliable molecular-scale simulations can be applied to systems 100 times larger than those previously accessible. This quantum leap in the modeling capability allows us to uncover large inhomogeneities in the charge-carrier distributions. Furthermore, in the case of a blend morphology, charge transport in an actual-scale device is found to behave differently as a function of applied voltage, compared to the case of a uniform film. By including these features in realistic-scale descriptions, this methodology represents a major step into a deeper understanding of the operation of organic electronic devices.
机译：合理开发有机电子设备需要分子了解可以为有机活性层建立的结构-性能关系。但是，这些设备的当前分子级模拟仅限于纳米级，远低于为了考虑实际规模的形态并可靠地对低掺杂剂浓度和陷阱密度建模所需的微米级系统。在这里，通过在主方程模拟中启用对短距离和长距离静电相互作用的描述，证明了可靠的分子规模模拟可以应用于比以前可访问的系统大100倍的系统。建模能力的这一巨大飞跃使我们能够发现电荷载流子分布中的巨大不均匀性。此外，在混合形态的情况下，与均匀膜的情况相比，发现在实际规模的装置中的电荷传输随施加电压而变化。通过在实际规模的描述中包括这些功能，该方法代表了对有机电子设备操作的更深入了解的重要一步。

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