Density of States and the Role of Energetic Disorder in Charge Transport in an Organic Radical Polymer in the Solid State
Density of States and the Role of Energetic Disorder in Charge Transport in an Organic Radical Polymer in the Solid State
复制标题
固态有机自由基聚合物的态密度和能量无序在电荷传输中的作用
DOI：
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
T. Gennett
中科院分区：
文献类型：
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作者：
Travis W. Kemper;R. Larsen;T. Gennett
基于原子模拟的稳定的有机自由基聚合物材料聚（2，2，6，6-四甲基哌啶氧基甲基丙烯酸酯）（PTMA），各种材料的性质有关的电荷传输进行了评估的Marcus电荷转移率的自由基网站之间。采用密度泛函理论计算了PTMA单体单元的重组能，以提供进入Marcus电荷转移速率的近似值。充满活力的障碍所看到的自由基网站所造成的不同的局部环境之间的电荷转移的作用进行检查的空间和静电效应。网站之间的电子耦合进行了检查的intersite网络，形态特征，和充满活力的障碍。能量紊乱导致两个网站，作为陷阱和配对的网站是高度耦合到彼此，并将作为一个单一的网站运输的目的。
On the basis of atomistic simulations of the stable organic radical polymer material poly(2,2,6,6-tetramethylpiperidinyloxy methacrylate) (PTMA), various material properties relating to charge transport were evaluated in terms of the Marcus charge-transfer rates between radical sites. The reorganization energy of the PTMA monomer unit was calculated using density functional theory to provide an approximate value to enter into the Marcus charge-transfer rate. The role of energetic disorder in the charge transfer between sites caused by the different local environments seen by radical sites is examined in terms of both steric and electrostatic effects. The electronic coupling between sites was examined in terms of the intersite network, morphological features, and energetic disorder. Energetic disorder was found to result in both sites that act as traps and paired sites that were highly coupled to each other and would act as a single site for transport purposes.