How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence.,ACS Applied Materials & Interfaces

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How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence.
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2020-04-01 , DOI: 10.1021/acsami.0c01417
Selim Sami _{1,

2} , Riccardo Alessandri _{2,

3} , Ria Broer _{1,

2} , Remco W A Havenith _{1,

2,

4}

Affiliation

Incorporating ethylene glycols (EGs) into organic semiconductors has become the prominent strategy to increase their dielectric constant. However, EG's contribution to the dielectric constant is due to nuclear relaxations, and therefore, its relevance for various organic electronic applications depends on the time scale of these relaxations, which remains unknown. In this work, by means of a new computational protocol based on polarizable molecular dynamics simulations, the time- and frequency-dependent dielectric constant of a representative fullerene derivative with EG side chains is predicted, the origin of its unusually high dielectric constant is explained, and design suggestions are made to further increase it. Finally, a dielectric relaxation time of ∼1 ns is extracted which suggests that EGs may be too slow to reduce the Coulombic screening in organic photovoltaics but are definitely fast enough for organic thermoelectrics with much lower charge carrier velocities.

中文翻译：

乙二醇链如何增强有机半导体的介电常数：分子起源和频率依赖性。

将乙二醇（EG）掺入有机半导体已成为提高其介电常数的主要策略。然而，EG对介电常数的贡献是由于核弛豫，因此，它与各种有机电子应用的相关性取决于这些弛豫的时间尺度，这一点仍然未知。在这项工作中，借助于基于极化分子动力学模拟的新计算协议，可以预测具有EG侧链的富勒烯衍生物的时间和频率相关介电常数，并解释了其异常高的介电常数的来源，并提出了进一步提高它的设计建议。最后，

更新日期：2020-04-01

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