基于太阳电池的非富勒烯受体材料PDI的介观形貌的模拟以及电子性质的计算
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- 英文论文题名：Mesoscale Morphologies and Electronic Properties of Perylenediimide(PDI)-based acceptors for Organic Solar Cells
- 论文作者：郭园 ; 韩广超 ; 易院平
- 英文论文作者：Yuan Guo ; Guangchao Han ; Yuanping Yi ; Institute of Chemistry ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中科院化学研究所;
- 论文关键词：非富勒烯材料 ; 介观形貌 ; 电子性质 ; 太阳能电池
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：TM914.4;O623.626
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：293k
- 原文格式：D
- 会议级别：全国
摘要
苝二酰亚胺类(PDI)衍生物在体异质结太阳能电池中是最有可能替代富勒烯的潜力受体材料。由于这类衍生物的平面性结构导致有强烈的聚集性,实验上集中在合成扭曲结构的PDI二聚体来扰乱聚集趋势从而抑制基激复合物的形成。至今,像这类PDI二聚体在体异质结太阳能电池中的光电转换效率已经达到了7%~(错误!未找到引用源。)。结果显示,单体PDI分子到二聚体的不同的π-π堆积结构可以直观的从介观形貌~(错误!未找到引用源。)观察到,电子传输方面从单体到二聚体有了明显的提高,这更好的解释了实验上扭曲二聚体的光电转换效率的快速提高原因。
Five PDI derivatives(two monomers and three dimers) were investigated in detail using DFT and MD simulations in terms of the intermolecular stacking morphologies and electron transport properties.The influence of different substituted alkyl chains on intermolecular stacking structures and the influence of different bond connection ways on the electron transport properties for the dimers are illustrated.The results show that different π-π stacking structures can be observed from PDI monomers to dimers in the mesoscale morphologies and there is an obvious improvement in electron transport from monomers to dimers, which can be well correlat ed with the PCE increase in t he twisted PDI dimers.
Five PDI derivatives(two monomers and three dimers) were investigated in detail using DFT and MD simulations in terms of the intermolecular stacking morphologies and electron transport properties.The influence of different substituted alkyl chains on intermolecular stacking structures and the influence of different bond connection ways on the electron transport properties for the dimers are illustrated.The results show that different π-π stacking structures can be observed from PDI monomers to dimers in the mesoscale morphologies and there is an obvious improvement in electron transport from monomers to dimers, which can be well correlat ed with the PCE increase in t he twisted PDI dimers.
引文
[1]Sun,D.,et al.(2015)."Non-Fullerene-Acceptor-Based Bulk-Heterojunction Organic Solar Cells with Efficiency over 7."J Am Chem Soc 137(34):11156-11162.
[2]Savoie,B.M.,et al.(2014)."Mesoscale molecular network formation in amorphous organic materials."Proc Natl Acad Sci U S A 111(28):10055-10060.
[2]Savoie,B.M.,et al.(2014)."Mesoscale molecular network formation in amorphous organic materials."Proc Natl Acad Sci U S A 111(28):10055-10060.