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The effect of alkylthio side chains in oligothiophene-based donor materials for organic solar cells
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2017-10-20 00:00:00 , DOI: 10.1039/c7me00075h
Yan Zou 1, 2, 3, 4, 5 , Yue Wu 1, 2, 3, 4, 5 , Hang Yang 1, 2, 3, 4, 5 , Yingying Dong 1, 2, 3, 4, 5 , Chaohua Cui 1, 2, 3, 4, 5 , Yongfang Li 1, 2, 3, 4, 5
Affiliation  

With respect to the molecular system of donor materials for organic solar cells (OSCs), the π-conjugated backbone is the most important component in determining their OSC-related physicochemical properties. On the other hand, selecting side chains is essential in designing photovoltaic materials, since side chains (especially alkylthio side chains) have a considerable effect, not only on enabling the solubility of materials for solution-processed device fabrication, but also on physicochemical properties, molecular packing and thus the OSC device performance. In this work, we introduce alkylthio side-chains in the molecular π-conjugated backbone to develop a new oligothiophene-based donor material (namely BDT-S-TRS) for OSCs. The theoretical calculations and molecular simulation with density functional theory (DFT) and cyclic voltammetry results reveal that BDTT-S-TRS showed a lower HOMO energy level than its alkyl side-chain counterpart. Especially, BDTTT-S-TRS has a linear backbone with better planarity. The OSC device based on BDT-S-TRS exhibited a power conversion efficiency (PCE) of 8.07%, with a notable fill factor (FF) of 0.705.

中文翻译:

烷硫基侧链在基于低聚噻吩的有机太阳能电池供体材料中的作用

关于用于有机太阳能电池(OSC)的供体材料的分子系统,π共轭主链是确定其与OSC有关的理化性质的最重要成分。另一方面,选择侧链对于光伏材料的设计至关重要,因为侧链(尤其是烷硫基侧链)具有巨大的影响,不仅会影响溶液加工设备制造中材料的溶解性,而且还会影响物化特性,分子堆积以及OSC装置的性能。在这项工作中,我们在分子π共轭骨架中引入烷硫基侧链,以开发用于OSC的新型基于寡噻吩的供体材料(即BDT-S-TRS)。理论计算和使用密度泛函理论(DFT)的分子模拟和循环伏安法结果表明,BDTT-S-TRS的HOMO能级低于烷基侧链。特别地,BDTTT-S-TRS具有具有更好平面性的线性骨架。基于BDT-S-TRS的OSC器件的功率转换效率(PCE)为8.07%,显着的填充因数(FF)为0.705。
更新日期:2017-11-06
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