The effect of alkylthio side chains in oligothiophene-based donor materials for organic solar cells,Molecular Systems Design & Engineering

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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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