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Asymmetric side-chain substitution enables a 3D network acceptor with hydrogen bond assisted crystal packing and enhanced electronic coupling for efficient organic solar cells
Energy & Environmental Science ( IF 32.5 ) Pub Date : 2022-09-06 , DOI: 10.1039/d2ee01848a Zhenghui Luo, Yuan Gao, Hanjian Lai, Yuxiang Li, Ziang Wu, Zhanxiang Chen, Rui Sun, Jiaqi Ren, Cai’e Zhang, Feng He, HanYoung Woo, Jie Min, Chuluo Yang
Energy & Environmental Science ( IF 32.5 ) Pub Date : 2022-09-06 , DOI: 10.1039/d2ee01848a Zhenghui Luo, Yuan Gao, Hanjian Lai, Yuxiang Li, Ziang Wu, Zhanxiang Chen, Rui Sun, Jiaqi Ren, Cai’e Zhang, Feng He, HanYoung Woo, Jie Min, Chuluo Yang
Side chain modification on small-molecule acceptors (SMAs) is an effective method to realize high device efficiencies for organic solar cells (OSCs), among which the asymmetric side-chain strategy is a promising one. However, the underlying mechanism of this tactic has not been clearly understood from the aspect of material's eigen-properties, especially the single crystal structure. In this work, for the first time this gap is filled by focusing on parent molecules Y6 and BTP-PhC6, together with the corresponding asymmetric molecule BTP-PhC6-C11 (originally synthesized here). These three acceptors present similar optical and electrochemical properties. The crystallographic analysis and theoretical calculation results demonstrate that asymmetric BTP-PhC6-C11 shows stronger π⋯π interactions between two terminal accepting units, larger electronic couplings in 3D charge transport networks due to the synergistic effect of hydrogen bonding interactions and small steric hindrance, and comparable internal reorganization energies as compared with symmetric Y6 and BTP-PhC6. Upon pairing these SMAs with polymer donor PM1, the BTP-PhC6-C11-based device realizes a highest PCE of 18.33% as compared with the devices based on Y6 (17.06%) and BTP-PhC6 (17.43%). The best PCE achieved for the PM1:BTP-PhC6-C11 device is mainly attributed to the larger and more symmetric charge mobility, longer carrier lifetime, enhanced molecular packing along the conjugated backbones of BTP-PhC6-C11, and more suitable phase separation. Overall, our systematic study reveals that asymmetric side-chain substitution is a simple and feasible method to enhance π–π stacking, increase electronic couplings, and thereby promote photovoltaic efficiency.
中文翻译:
不对称侧链取代使具有氢键辅助晶体堆积和增强电子耦合的 3D 网络受体成为高效有机太阳能电池
小分子受体(SMA)的侧链修饰是实现有机太阳能电池(OSC)高器件效率的有效方法,其中不对称侧链策略是一种很有前途的策略。然而,从材料的本征性质,特别是单晶结构方面,尚未清楚地了解这种策略的潜在机制。在这项工作中,第一次通过关注母体分子Y6和BTP-PhC6以及相应的不对称分子BTP-PhC6-C11(最初在这里合成)来填补这一空白。这三种受体具有相似的光学和电化学特性。晶体学分析和理论计算结果表明,不对称与对称Y6和BTP-PhC6。在将这些 SMA 与聚合物供体PM1配对后,与基于Y6 (17.06%) 和BTP-PhC6 (17.43%)的设备相比,基于BTP-PhC6-C11的设备实现了 18.33% 的最高 PCE。PM1:BTP-PhC6-C11获得的最佳 PCE器件主要归因于更大和更对称的电荷迁移率、更长的载流子寿命、增强的沿BTP-PhC6-C11的共轭骨架的分子堆积以及更合适的相分离。总体而言,我们的系统研究表明,不对称侧链取代是一种简单可行的方法,可以增强 π-π 堆叠,增加电子耦合,从而提高光伏效率。
更新日期:2022-09-06
中文翻译:
不对称侧链取代使具有氢键辅助晶体堆积和增强电子耦合的 3D 网络受体成为高效有机太阳能电池
小分子受体(SMA)的侧链修饰是实现有机太阳能电池(OSC)高器件效率的有效方法,其中不对称侧链策略是一种很有前途的策略。然而,从材料的本征性质,特别是单晶结构方面,尚未清楚地了解这种策略的潜在机制。在这项工作中,第一次通过关注母体分子Y6和BTP-PhC6以及相应的不对称分子BTP-PhC6-C11(最初在这里合成)来填补这一空白。这三种受体具有相似的光学和电化学特性。晶体学分析和理论计算结果表明,不对称与对称Y6和BTP-PhC6。在将这些 SMA 与聚合物供体PM1配对后,与基于Y6 (17.06%) 和BTP-PhC6 (17.43%)的设备相比,基于BTP-PhC6-C11的设备实现了 18.33% 的最高 PCE。PM1:BTP-PhC6-C11获得的最佳 PCE器件主要归因于更大和更对称的电荷迁移率、更长的载流子寿命、增强的沿BTP-PhC6-C11的共轭骨架的分子堆积以及更合适的相分离。总体而言,我们的系统研究表明,不对称侧链取代是一种简单可行的方法,可以增强 π-π 堆叠,增加电子耦合,从而提高光伏效率。