有机太阳能电池的多尺度模拟
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- 英文论文题名：Multiscale Simulation and Characterization of the Organic Solar Cells
- 论文作者：纪玉金 ; 杜春苗 ; 李有勇
- 英文论文作者：Yujin Ji ; Chunmiao Du ; Youyong Li ; Institut of Functional Nano & Soft materials ; Soochow University
- 年：2016
- 作者机构：苏州大学功能纳米与软物质研究院;
- 论文关键词：有机太阳能电池 ; 介观模拟 ; 耗散动力学
- 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-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TM914.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 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：2
- 文件大小：183k
- 原文格式：D
- 会议级别：全国
摘要
体异质结的有机太阳能电池的活性层形貌对于有机太阳能电池器件的效率和性能有着至关重要的影响。但是,实验上很难去观测与表征整个活性层的三维形貌。我们通过多尺度的模拟方法首次定性地表征了体异质结的有机太阳能电池的活性层的形貌及演变过程。并结合计算机中的图论的方法,通过形貌定量地表征了整个有机太阳能电池的效率与性能。我们的模拟结果可以很好的与实验结果比较,并且能够应用新颖的有机太阳能电池的体系。
The morphology of active layers in the bulk heterojunction(BHJ)solar cells has an important impact on the performance of the organic photovoltaic(OPV)devices.However,only limited simulation/experimental methods can display the properties of the morphology of the active layers completely.In this paper,we developed a multiscale molecular simulation framework by integrating atomistic molecules and mesoscopic morphologies information to manifest and characterize the performance of BHJ OPV devices.Dissipative particle dynamics(DPD)with bead-and-spring model,as an advanced hydrodynamics,are used to investigate the phase separation process and 3D-morphology of the active layers in the polymer/polymer blends.To evaluate the properties of morphologies,we introduce five physical descriptors and link them with the efficiency of OPV devices in the experiment.Our results agree well with experimental results and this multiscale simulation methods can be extended to reflect the properties of the morphologies of different OPVs.
The morphology of active layers in the bulk heterojunction(BHJ)solar cells has an important impact on the performance of the organic photovoltaic(OPV)devices.However,only limited simulation/experimental methods can display the properties of the morphology of the active layers completely.In this paper,we developed a multiscale molecular simulation framework by integrating atomistic molecules and mesoscopic morphologies information to manifest and characterize the performance of BHJ OPV devices.Dissipative particle dynamics(DPD)with bead-and-spring model,as an advanced hydrodynamics,are used to investigate the phase separation process and 3D-morphology of the active layers in the polymer/polymer blends.To evaluate the properties of morphologies,we introduce five physical descriptors and link them with the efficiency of OPV devices in the experiment.Our results agree well with experimental results and this multiscale simulation methods can be extended to reflect the properties of the morphologies of different OPVs.
引文
[1]Chunmiao Du,Yujin Ji,Junwei Xue,Tingjun Hou,Jianxin Tang,Shuit-Tong Lee,Youyong Li*,Scientific Reports,2015,5,16854;doi:10.1038/srep16854.
[2]Xiaojuan Xu,Yujin Ji,Chunmiao Du,Tingjun You,Youyong Li*,RSC Advances,2015,5,70939-70948.
[3]Yujin Ji,Chunmiao Du,Xiaojuan Xu,Tingjun Hou,Youyong Li*,Molecular Simulation,2015,DOI:10.1080/08927022.2015.1114176
[2]Xiaojuan Xu,Yujin Ji,Chunmiao Du,Tingjun You,Youyong Li*,RSC Advances,2015,5,70939-70948.
[3]Yujin Ji,Chunmiao Du,Xiaojuan Xu,Tingjun Hou,Youyong Li*,Molecular Simulation,2015,DOI:10.1080/08927022.2015.1114176