Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
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DOI：
10.1021/acs.jpcc.6b10851
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发表时间：
2017-02-09
影响因子：
3.7
通讯作者：
Skylaris, Chris-Kriton
中科院分区：
文献类型：
--
作者：
Boschetto, Gabriele;Xue, Hong-Tao;Skylaris, Chris-Kriton
由给体（D）和受体（A）嵌段组成的统计嵌段共聚物是一种新型的有机光致发光（OPV）材料。特别是默克公司最近开发的基于PBTZT-stat-BDTT-8的一系列新聚合物，在不同溶剂中具有高溶解度，在不同器件架构中具有高功率转换效率（PCE）。虽然已知这些材料的电子性质可能会受到在不同嵌段上连接不同官能团的显著影响，但尚不完全清楚聚合物组合物的影响（即，D/A嵌段比）是，即使先前的研究表明这也可能具有影响。因此，通过研究各自具有超过1000个原子和具有不同D/A比的许多长链低聚物，探索了聚合物组成在HOMO、LUMO能量和带隙方面的影响。这项研究，这是新的概念和方法，是通过使用的线性尺度变换DFT实现的ONETEP代码。我们的研究结果表明，改变组成对统计共聚物的电子结构有显着的影响，使之成为一种替代和合适的策略，以获得具有所需性能的材料。此外，对置于PBTZT-stat-sBDTT-8的D和A嵌段中的一系列不同取代基的影响进行了系统分析，以研究这类材料如何响应官能化。我们发现，这是不可能知道的先验使用化学直觉什么样的影响不同类型的官能团可能对这些系统，因此，计算建模是必不可少的。
Statistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these materials may be significantly affected by attaching different functional groups on different blocks, it I not fully clear how important the influence of the polymer composition (i.e., the D/A block ratio) is, even if previous studies suggest that this might also have an effects Therefore, the effect of the polymer composition in terms of HOMO, LUMO energies, and band gap was explored by studying a number of long chain oligomers with more than 1000 atoms each and with different D/A ratios. This study, that is novel both conceptually and methodologically, was made possible by using the linear-scaling reformulation of DFT implemented in the ONETEP code. Our results showed that changing the composition has a significant effect on the electronic structure of statistical copolymers; Making this an alternative and suitable strategy to Obtain materials with desired properties. Also, a systematic analysis of the effect Of a range of different substituents placed in the D and A blocks of PBTZT-stat-sBDTT-8 was performed in order to investigate how this class of materials responds to functionalization. We found that it is not possible to know a priori using chemical intuition what kind of influence different types of functional groups may have on these systems, and therefore, computational modeling is essential.