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首页> 外文期刊>Advanced Functional Materials >Two Regioisomeric pi-Conjugated Small Molecules: Synthesis, Photophysical, Packing, and Optoelectronic Properties
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Two Regioisomeric pi-Conjugated Small Molecules: Synthesis, Photophysical, Packing, and Optoelectronic Properties

机译：两种区域异构的π共轭小分子：合成，光物理，堆积和光电性质

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摘要

Two regioisomeric D-1-A-D-A-D-1 type pi-conjugated molecules (1,4-bis{5-[4-(5-fluoro-7-(5-hexylthiophen-2-yl) benzo[c][1,2,5] thiadiazole)] thiophen-2-yl}-2,5-bis(hexyldecyloxy) benzene (Prox-FBT) and 1,4-bis{5-[4-(6-fluoro-7-(5-hexylthiophen-2-yl) benzo[c][1,2,5] thiadiazole)] thiophen- 2-yl}-2,5-bis(hexyldecyloxy) benzene (Dis-FBT)) are synthesized, by controlling the fluorine topology to be proximal or distal relative to the central core. The different F geometries are confirmed by the H-1-H-1 nuclear Over-hauer effect spectroscopy (NOESY). Clearly different optical, electrochemical, and thermal transition behaviors are obtained, i.e., stronger absorption, deeper valance band (by approximate to 0.2 eV), and higher melting/recrystallization temperatures (by 7-20 degrees C) are observed for Dis-FBT. The different intermolecular packing and unit cell structures are also calculated for the two regioisomers, based on the powder X-ray diffraction and 2D grazing-incidence wide-angle X-ray diffraction measurements. A tighter pi-pi packing with a preferential monoclinic face-on orientation is extracted for Dis-FBT, compared to Prox-FBT with bimodal orientations. Different topological structures significantly affect the electrical and photovoltaic properties, where Prox-FBT shows higher parallel hole mobility (2.3 x 10(-3) cm(2) V-1 s(-1)), but Dis-FBT demonstrates higher power conversion efficiency (5.47%) with a larger open-circuit voltage of 0.95 V (vs 0.79 V for Prox-FBT). The findings suggest that small changes in the topological geometry can affect the electronic structure as well as self-assembly behaviors, which can possibly be utilized for fine-adjusting the electrical properties and further optimization of optoelectronic devices.
机译：两个区域异构D-1-ADAD-1型π共轭分子（1,4-双{5- [4-（5-氟-7-（5-己基噻吩-2-基）苯并[c] [1,2 ，5]噻二唑）]噻吩-2-基} -2,5-双（己基癸氧基）苯（Prox-FBT）和1,4-双{5- [4-（6-氟-7-（5-己基噻吩）通过控制氟的拓扑结构以合成-2-基）苯并[c] [1,2,5]噻二唑）噻吩-2-基} -2,5-双（己基癸氧基）苯（Dis-FBT））。相对于中心核位于近端或远端。 H-1-H-1核哈夫（Hover-Hauer）效应光谱（NOESY）证实了不同的F几何形状。对于Dis-FBT，获得了明显不同的光学，电化学和热转变行为，即观察到更强的吸收，更强的价带（约0.2 eV）和更高的熔融/重结晶温度（7-20摄氏度）。还基于粉末X射线衍射和2D掠入射广角X射线衍射测量结果，计算了两种区域异构体的不同分子间堆积和晶胞结构。与具有双峰取向的Prox-FBT相比，Dis-FBT提取了具有优先单斜面朝上取向的更紧密的pi-pi填料。不同的拓扑结构会显着影响电和光伏特性，其中Prox-FBT显示出更高的平行孔迁移率（2.3 x 10（-3）cm（2）V-1 s（-1）），而Dis-FBT显示出更高的功率转换更高的开路电压0.95 V（Prox-FBT为0.79 V）时效率（5.47％）。这些发现表明，拓扑几何形状的微小变化会影响电子结构以及自组装行为，这有可能被用于微调电学性能和进一步优化光电器件。

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