Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations
Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations
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DOI：
10.1016/j.commatsci.2018.08.036
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发表时间：
2018-12
影响因子：
3.3
通讯作者：
Joydeep Munshi;Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Wei Chen;T. Chien;G. Balasubramanian
中科院分区：
文献类型：
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作者：
Joydeep Munshi;Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Wei Chen;T. Chien;G. Balasubramanian
基于半导体聚合物和电子受体富勒烯材料的有机太阳能电池（OSC）在过去十年中作为廉价且环境友好的可再生能源显示出巨大的前景。体异质结（BHJ）光敏层的形貌显著影响OSC器件的功率转换效率（PCE）。聚-（3-己基-噻吩）（P3 HT）和苯基-C61-丁酸甲酯（PCBM）的混合物由于其廉价的合成和高的热稳定性和机械稳定性而成为有机材料的流行选择。组成和热处理显着影响的施体-受体相的结晶性和最佳的器件效率。我们采用粗粒度的分子动力学模拟（CGMD）研究与Flory-Huggins相互作用参数的PCBM中的P3 HT的可折叠性，这表明激子的扩散和传输都受益于PCBM质量负载和P3 HT链长的增加。我们的预测表明，热退火相分离的聚合物成一个有序的阶段，这是有利于电荷传输。增加的P3 HT链长度和等重量混合物组合物优化了可溶解性和聚合物结构域尺寸，表明可以增强功率转换的加工条件。
Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.