Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics,The Journal of Physical Chemistry C

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Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-07-14 , DOI: 10.1021/acs.jpcc.2c01640
Amirhadi Alesadi ₁ , Wenjie Xia ₁ , Dmitri Kilin ₂

Affiliation

Organic conjugated polymers (CPs) are promising candidates for organic photovoltaic (OPV) devices due to their unique tunable mechanical and optoelectronic performance. Over the last decade, optoelectronic properties of narrow band gap CPs as a blend with acceptor units are largely optimized, which leads to noticeable progress in OPV technology. However, their power conversion efficiency is still lower than their organic counterparts (i.e., silicon), limiting their practical usage. In this study, we employ ab initio molecular dynamics to explore photo-induced charge transfer (CT) of the diketopyrrolopyrrole-based polymer as a blend with non-fullerene (i.e., ITIC) and fullerene (i.e., PCBM) acceptor units. The results of charge carrier dynamics induced by selected photoexcitation show that hole density redistribution in space is much faster than electron relaxation. We track the relaxation rates of charge carriers over time, where the derivative of the difference between the rate of electron and hole implies the current density at zero voltage. This can be utilized to characterize the CT performance of CPs blended with different acceptor units. Relaxation rate results indicate that CP blend with ITIC promises a better PV performance, illustrating that the current computational approach opens the door to determine bulk heterojunctions’ electronic performance for OPV devices and narrowing down the list of potential donor–acceptor candidates.

中文翻译：

通过 Ab Initio 激发态动力学光诱导富勒烯和非富勒烯共轭聚合物共混物的电荷转移

有机共轭聚合物 (CPs) 因其独特的可调谐机械和光电性能而成为有机光伏 (OPV) 器件的有希望的候选者。在过去的十年中，窄带隙 CP 作为与受体单元的混合物的光电特性得到了很大程度的优化，这导致了 OPV 技术的显着进步。然而，它们的功率转换效率仍然低于它们的有机对应物（即硅），限制了它们的实际应用。在这项研究中，我们采用从头算分子动力学来探索基于二酮吡咯并吡咯的聚合物与非富勒烯（即 ITIC）和富勒烯（即 PCBM）受体单元的共混物的光诱导电荷转移 (CT)。由选择性光激发引起的电荷载流子动力学结果表明，空穴密度在空间中的重新分布比电子弛豫快得多。我们跟踪电荷载流子随时间的弛豫速率，其中电子和空穴速率之差的导数意味着零电压下的电流密度。这可用于表征与不同受体单元混合的 CP 的 CT 性能。弛豫率结果表明，CP 与 ITIC 的混合物有望提供更好的 PV 性能，说明当前的计算方法为确定 OPV 器件的体异质结的电子性能打开了大门，并缩小了潜在供体-受体候选者的范围。其中电子和空穴速率之差的导数意味着零电压下的电流密度。这可用于表征与不同受体单元混合的 CP 的 CT 性能。弛豫率结果表明，CP 与 ITIC 的混合物有望提供更好的 PV 性能，说明当前的计算方法为确定 OPV 器件的体异质结的电子性能打开了大门，并缩小了潜在供体-受体候选者的范围。其中电子和空穴速率之差的导数意味着零电压下的电流密度。这可用于表征与不同受体单元混合的 CP 的 CT 性能。弛豫率结果表明，CP 与 ITIC 的混合物有望提供更好的 PV 性能，说明当前的计算方法为确定 OPV 器件的体异质结的电子性能打开了大门，并缩小了潜在供体-受体候选者的范围。

更新日期：2022-07-14

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