Relation between microstructure and charge transport in polymers of different regioregularity
Relation between microstructure and charge transport in polymers of different regioregularity
复制标题
不同立体规整性聚合物微观结构与电荷传输的关系
DOI：
10.1021/jp207026s
复制
发表时间：
2011
影响因子：
3.7
通讯作者：
A. Troisi
中科院分区：
文献类型：
--
作者：
D. McMahon;D. Cheung;L. Goris;J. Dacuña;A. Salleo;A. Troisi
提出了一种将聚合物半导体的原子描述与真实的器件的实验电特性联系起来的方法。用分子动力学方法生成了不同区域规整性的聚（3-己基噻吩）（P3 HT）的微观模型，并通过近似量子化学方案确定了它们的电子结构。陷阱态的密度和分布的本地化和离域的状态，然后比较从薄膜晶体管测量P3 HT在不同的区域。这两种互补的方法提供了一个收敛的描述半结晶P3 HT的电子输运和regioregularity的作用。在价带边缘的状态是本地化的，但离域的“带状”状态是热可及的，并定量表征。理论和实验都认为，与普遍持有的信念相反，陷阱密度和DOS形状几乎不受区域规则性缺陷的影响。
A methodology to link an atomistic description of a polymeric semiconductor with the experimental electrical characteristics of real devices is proposed. Microscopic models of poly(3-hexylthiophene) (P3HT) of different regioregularity are generated using molecular dynamics and their electronic structure determined via an approximate quantum chemistry scheme. The resulting density of trap states and distribution of localized and delocalized states is then compared with that obtained from thin film transistor measurements of P3HT at different regioregularities. The two complementary methodologies provide a converging description of the electron transport in semicrystalline P3HT and the role of regioregularity. States at the valence band edge are localized, but delocalized “band-like” states are thermally accessible and quantitatively characterized. Both theory and experiment agree that contrary to a commonly held belief the trap density and the DOS shape are little affected by the presence of regioregularity defects.