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Correlation between gate-dielectric morphology at the nanoscale and charge transport properties in organic field-effect transistors

机译：有机场效应晶体管中纳米级和电荷运输特性栅极 - 介电形态的相关性

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摘要

The correlation between gate dielectric structure and processing, the resulting morphologies and field-effect charge carrier mobilities in generic organic semiconductors is investigated in prototype polymeric gate dielectric materials by an integrated computational approach based on atomistic molecular dynamics and kinetic Monte Carlo calculations. Our results indicate the critical role of dielectric heat treatments and provide a detailed picture of the phenomena involved. Namely, structural properties of the dielectric layer averaged over large surface areas, such as the root-mean-square roughness, do not completely account for the observed change in mobility in different samples. Inversely, calculations indicate local aggregation of polymer chains at the nanometer and sub-nanometer scale as one of the critical factors affecting charge carrier mobility. Indeed, the occurrence of asperities on the exposed dielectric surface hinders the formation of ordered and connected layers of organic semiconductors, thus constituting a detrimental factor for charge percolation. Accordingly, the thermal treatment of dielectric substrates has the potential of improving overall device performance by inducing polymer aggregation. Moreover, the propensity of the polymer dielectric material to form globular structures also affects the device properties, and hence a generalized model correlating the structural parameters of individual polymer chains with computed device mobilities is proposed.
机译：通过基于原子分子动力学和动力学蒙特卡罗计算的综合计算方法，研究了通用有机半导体中的栅极电介质结构和处理的相关性，所得到的形态和场效应电荷载流量。我们的结果表明介电热处理的关键作用，并提供了涉及现象的详细情况。即，在大表面积（例如根均方粗糙度）上平均的介电层的结构特性，不完全考虑不同样品中观察到的迁移率的变化。同等地，计算指示纳米和亚纳米刻度的聚合物链的局部聚集，作为影响电荷载流子迁移率的关键因素之一。实际上，暴露电介质表面上的粗糙度的发生阻碍了有机半导体的有序和连接层的形成，从而构成了电荷渗透的有害因素。因此，介电基板的热处理通过诱导聚合物聚集而具有改善整体装置性能的可能性。此外，提出了聚合物电介质材料的倾向，形成球状结构也影响器件性质，因此提出了将各个聚合物链的结构参数与计算的装置迁移率相关的广义模型。

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