Computational insights into carrier transfer and injection in liquid organic insulators
Computational insights into carrier transfer and injection in liquid organic insulators
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液体有机绝缘体中载流子传输和注入的计算见解
DOI：
10.1109/icdl.2017.8124642
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
F. Sato
中科院分区：
文献类型：
--
作者：
M. Sato;A. Kumada;K. Hidaka;T. Hirano;F. Sato
从原子学的角度研究了有机液体绝缘体中载流子的导电和注入特性。选择了正己烷作为简单模型。用分子动力学、量子化学和动力学蒙特卡罗方法计算了正己烷中的空穴迁移率。空穴注入电流通过半唯象模型结合量子化学计算得到。在低电场下，空穴迁移率与离子迁移率相当，而在接近介电击穿电场时，空穴迁移率大于离子迁移率。对于有机半导体中的电荷注入，F-N模型的成功可能是偶然的，因为势垒的厚度大于跳跃位置之间的距离。当电场大于102kV/mm时，注入电流迅速增大。
Carrier conduction and injection properties in organic liquid insulator is investigated from an atomistic point of view. «-hexane is chosen as a simple model. Hole mobilities in n-hexane is computed with molecular dynamics, quantum chemical and kinetic Monte Carlo calculations. Hole injection current is computed via semi-phenomenological models with the aid of quantum chemical calculations. At low electric field, hole mobility is comparable to that of ions, however, in electric fields approaching the dielectric breakdown field, hole mobility becomes larger than that of ions. As pointed out for charge injection in organic semiconductors, the success of F-N model is probably accidental because the thickness of the potential barrier is larger than the distance between hopping sites. The injection current rapidly increases with the electric field above 102 kV/mm.