How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
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DOI：
10.1021/acs.jpcc.9b07709
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发表时间：
2019-10
期刊：
影响因子：
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通讯作者：
G. Boschetto;M. Krompiec;Chris-Kriton Skylaris
中科院分区：
文献类型：
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作者：
G. Boschetto;M. Krompiec;Chris-Kriton Skylaris
有机光伏（OPV）器件中的体异质结是聚合物（电子供体）和电子受体材料（通常是功能化富勒烯）的混合物，它对器件运行至关重要，因为这是激子分裂成电子和空穴以产生电流的地方。非富勒烯受体（nfa）是一种很有希望提高器件效率的新材料，其相对于电子给体聚合物的固态排列对OPV器件的电荷迁移率和性能至关重要。尽管已经有很多关于nfa的研究，但目前大多数的理解都来自经验考虑，很少有原子水平的解释为什么以及如何填料影响这些材料的电荷输运性质。在这项工作中，我们描述了大规模（多达3462个原子）密度泛函理论模拟的基态和激发态上的一些实际尺寸的聚合物- NFA界面，其NFA域由聚…
The bulk heterojunction in organic photovoltaic (OPV) devices is a mixture of polymer (electron donor) and an electron acceptor material (typically functionalized fullerenes), and it is crucial for the device operation, as this is where excitons are split into electrons and holes to produce current. Nonfullerene acceptors (NFAs) are promising new materials for improving the device efficiency, and their solid-state arrangement with respect to the electron donor polymer is critical for the charge mobility and the performance of OPV devices. Although there have been numerous studies on NFAs, most of the current understanding comes from empirical considerations, with little atomistic-level interpretation of why and how the packing influences the charge-transport properties of these materials. In this work, we describe large-scale (with up to 3462 atoms) density functional theory simulations for ground and excited states on a number of polymer–NFA interfaces of realistic size, whose NFA domains consist of poly...