有机光伏分子堆积结构及电子过程的理论模拟
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- 英文论文题名：Theoretical Simulations of Molecular Packing Structures and Electronic Processes for Organic Photovoltaics
- 论文作者：易院平 ; 韩广超 ; 沈星星 ; 郭园
- 英文论文作者：Yuanping Yi ; Guangchao Han ; Xingxing Shen ; Yuan Guo ; Institute of Chemistry ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院化学研究所;
- 论文关键词：有机光伏 ; 分子组装 ; 电荷转移
- 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;O621.1
- 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：240k
- 原文格式：D
- 会议级别：全国
摘要
有机太阳能电池器件的光电转换效率十分依赖于有机光伏材料的分子堆积结构和电子过程。~(1-3)结合平衡与非平衡分子动力学,我们实现了理论模拟实验真空气相沉积法和溶液法的分子自组装过程和堆积结构,研究了不同基底表面、溶剂蒸发速率和热退火对有机光伏分子,如给体DPP(TBFu)_2、受体PDI及其不同二聚体衍生物、以及DTDCTB/C_(60)给受体界面等的分子堆积结构的影响。进一步,结合量子化学和动态蒙特-卡洛模拟,研究了给体和受体材料的电荷传输性质以及给受体界面的激发态电子转移过程。~(4-6)这些研究工作将有助于理解和建立有机光伏体系的分子结构-堆积形貌-光电性能之间的关系。
The power conversion efficiencies of organic solar cells are very dependent on the molecular packing structures and electronic processes in organic photovoltaic materials.By means of equilibrium and nonequilibrium molecular dynamics, we succeeded to simulate molecular self-assembling processes and packing structures in the context of vacuum vapor phase deposition and solution processed experimental procedures, and investigated the influence of different substrate surfaces, solvent evaporation rates, and thermal annealing on the molecular packing structures of some organic photovoltaic molecular systems, such as DPP(TBFu)_2, PDI and its dimer derivatives, and DTDCTB/C_(60) interfaces.Furthermore, the charge-transport properties in the organic donor and acceptor materials and the excited-state electron-transfer processes at the donor/acceptor interfaces were studied by means of quantum-chemical methods and kinetic Monte-Carlo simulations.Our work would be helpful for understanding and establishing the relationship between the molecular structures, packing morphologies, and optoelectronic properties for organic photovoltaic materials.
The power conversion efficiencies of organic solar cells are very dependent on the molecular packing structures and electronic processes in organic photovoltaic materials.By means of equilibrium and nonequilibrium molecular dynamics, we succeeded to simulate molecular self-assembling processes and packing structures in the context of vacuum vapor phase deposition and solution processed experimental procedures, and investigated the influence of different substrate surfaces, solvent evaporation rates, and thermal annealing on the molecular packing structures of some organic photovoltaic molecular systems, such as DPP(TBFu)_2, PDI and its dimer derivatives, and DTDCTB/C_(60) interfaces.Furthermore, the charge-transport properties in the organic donor and acceptor materials and the excited-state electron-transfer processes at the donor/acceptor interfaces were studied by means of quantum-chemical methods and kinetic Monte-Carlo simulations.Our work would be helpful for understanding and establishing the relationship between the molecular structures, packing morphologies, and optoelectronic properties for organic photovoltaic materials.
引文
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[3]Yi,Y.;Coropceanu,V.;Bre?das,J.-L.J.Mater.Chem.2011,21(5):1479.
[4]Han,G.;Shen,X.;Yi,Y.Adv.Mater.Interfaces 2015,2(17):1500329.
[5]Shen,X.;Han,G.;Fan,D.;Xie,Y.;Yi,Y.J.Phys.Chem.C 2015,119(21):11320.
[6]Han,G.;Shen,X.;Duan,R.;Geng,H.;Yi,Y.J.Mater.Chem.C 2016,DOI:10.1039/C6TC01201A.
[2]Yi,Y.;Coropceanu,V.;Bre?das,J.-L.J.Am.Chem.Soc.2009,131(43):15777.
[3]Yi,Y.;Coropceanu,V.;Bre?das,J.-L.J.Mater.Chem.2011,21(5):1479.
[4]Han,G.;Shen,X.;Yi,Y.Adv.Mater.Interfaces 2015,2(17):1500329.
[5]Shen,X.;Han,G.;Fan,D.;Xie,Y.;Yi,Y.J.Phys.Chem.C 2015,119(21):11320.
[6]Han,G.;Shen,X.;Duan,R.;Geng,H.;Yi,Y.J.Mater.Chem.C 2016,DOI:10.1039/C6TC01201A.
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