Elasto-morphology of P3HT:PCBM bulk heterojunction organic solar cells
Elasto-morphology of P3HT:PCBM bulk heterojunction organic solar cells
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DOI：
10.1039/d0sm00849d
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发表时间：
2020-08-07
期刊：
影响因子：
3.4
通讯作者：
Balasubramanian, Ganesh
中科院分区：
文献类型：
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作者：
Munshi, Joydeep;Chien, TeYu;Balasubramanian, Ganesh
预测有机半导体的机械性能在柔性电子应用中使用这些材料时非常重要。例如，薄膜有机太阳能电池（OSC）的机械和热稳定性的知识对于光伏器件的卷对卷生产及其在各种操作条件下的使用至关重要。在这里，我们研究的热性能和弹性力学性能的共轭供体聚合物聚-（3-己基噻吩）（P3 HT）和互穿混合物的P3 HT和苯基-C-61-丁酸甲酯（PCBM）酯体异质结（BHJ）活性层的应用下，单向拉伸变形，粗粒分子动力学（CGMD）模拟。对以前的实验报告，以及与早期的建模结果来自不同的分子间力场的预测进行验证。我们的研究结果表明，PCBM分子的行为作为抗增塑剂与P3 HT混合时，往往会增加拉伸模量和玻璃化转变温度，而相对于纯P3 HT的裂纹起始应变降低。的BHJ活性层的组合物的机械性能的变化表明，在存在的小的低聚物作为添加剂在BHJ中，P3 HT：PCBM混合物抵抗的抗增塑作用的PCBM分子由于短的聚合物链的低拉伸模量。
Predicting the mechanical properties of organic semiconductors is important when using these materials in flexible electronics applications. For instance, knowledge of the mechanical and thermal stability of thin film organic solar cells (OSCs) is critical for the roll-to-roll production of photovoltaic devices and their use under various operating conditions. Here, we examine the thermal and elasto-mechanical properties of the conjugated donor polymer poly-(3-hexylthiophene) (P3HT) and the interpenetrating mixtures of P3HT and phenyl-C-61-butyric acid methyl (PCBM) ester bulk heterojunction (BHJ) active layers under the application of unidirectional tensile deformation using coarse-grained molecular dynamics (CGMD) simulations. The predictions are validated against previous experimental reports as well as with earlier modeling results derived using different intermolecular force fields. Our results reveal that PCBM molecules behave as anti-plasticizers when mixed with P3HT and tend to increase the tensile modulus and glass transition temperature, while decreasing the crack-onset strain relative to pure P3HT. The variations in the mechanical properties with the composition of the BHJ active layer suggest that, in the presence of small oligomers as additives in the BHJ, the P3HT:PCBM mixture resists the antiplasticizing effect of PCBM molecules due to the low tensile modulus of the short polymer chains.