Exciton localization in disordered poly(3-hexylthiophene)
Exciton localization in disordered poly(3-hexylthiophene)
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DOI：
10.1063/1.3459099
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发表时间：
2010-07-28
影响因子：
4.4
通讯作者：
Meijer, Anthony J. H.
中科院分区：
文献类型：
--
作者：
Barford, William;Lidzey, David G.;Meijer, Anthony J. H.
利用Pariser-Parr-Pople模型计算了构象无序的聚3-己基噻吩（P3 HT）的单重态激子局域化.通过分子动力学模拟生成P3 HT结构。最低层的激子是空间局域化的，空间填充的，并且不重叠。这些定义了光谱片段或发色团。P3 HT中的强构象无序导致π-共轭的断裂。取决于无序诱导的局域化长度的相对值和π共轭断裂之间的距离，这些断裂有时用于钉扎低位局域激子。激子限制也会导致低激子态的局部谱。库仑诱导的光谱段之间的链内或链间相互作用在紧密的空间接近可以离域激子跨越这些段，在原则上引起相位相干跃迁偶极矩。(C)2010年美国物理学会。[doi 10.1063/1.3459099]
Singlet exciton localization in conformationally disordered poly(3-hexylthiophene) (P3HT) is investigated via configuration interaction (singles) calculations of the Pariser-Parr-Pople model. The P3HT structures are generated by molecular dynamics simulations. The lowest-lying excitons are spatially localized, space filling, and nonoverlapping. These define spectroscopic segments or chromophores. The strong conformational disorder in P3HT causes breaks in the pi-conjugation. Depending on the relative values of the disorder-induced localization length and the distances between the pi-conjugation breaks, these breaks sometimes serve to pin the low-lying localized excitons. The exciton confinement also causes a local spectrum of low-lying exciton states. Coulomb-induced intra- or interchain interactions between spectroscopic segments in close spatial proximity can delocalize an exciton across these segments, in principle causing phase coherent transition dipole moments. (C) 2010 American Institute of Physics. [doi:10.1063/1.3459099]