复杂刚柔嵌段共聚物的自组装微结构及其光伏性能

项目名称： 复杂刚柔嵌段共聚物的自组装微结构及其光伏性能

项目编号： No.21474076

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 李士本

作者单位： 温州大学

项目金额： 87万元

中文摘要： 刚柔嵌段共聚物的微结构不但在聚合物太阳能电池等光电子器件方面有诱人的应用前景，而且其自组装机理也是聚合物理论中的一个重要问题。本项目拟采用不同的数值模拟方法来分别研究复杂刚柔嵌段共聚物微结构的自组装机理和光伏性能。一方面，采用基于蠕虫状链模型的自洽场理论模拟方法来研究具有不同聚合物参数(嵌段间的排斥相互作用、空间取向相互作用、体积分数和刚柔性等)的线型和星型刚柔三嵌段共聚物的微相结构，通过构建相应参数的相图，探索这些参数协同诱导微结构的形成与转变机理。另一方面，通过采集结构参数(空间取向序参量、相分离界面形状等)和设置材料参数(介电常数、电子与空穴的迁移率等),利用多供体-受体的迁移-扩散模型来数值计算这些微结构的伏安特性，进而求解其短路电流、填充因子、光电转换效率等光伏性能。研究成果将有助于人们深入理解复杂刚柔高分子体系的自组装机理，并为制作高性能有机太阳能电池等器件提供直接的理论帮助。

中文关键词： 自洽场理论；迁移-扩散模型；刚柔嵌段共聚物；自组装微结构；光伏性能

英文摘要： The microstructures of complex rod-coil block copolymers have extensive applications in optoelectronic devices, such as the polymer solar cells, where the corresponding self-assembly mechanism is an important problem in the polymer theory. Here, we use various numerical simulation methods to investigate the self-assembled microstrcutures of complex rod-coil block copolymers and the corresponding photovoltaic performances.On the one hand, we apply the self-consistent field theory simulation method based on the wormlike chain model to investigate the microstructures of linear and star rod-coil triblock copolymers with various Flory-Huggins interactions, orientation interactions, volume fractions and chain rigidities between the blocks. We explore the phase transition and forming mechanism of complex rod-coil triblock copolymers by constructing the phase diagrams with the corresponding polymer parameters. On the other hand, we use the drift-diffusion model based on multi-donors-acceptors to numerically calculate the relationship between the current densities and voltages for the microstructures, and furthermore obtain the photovoltaic performances of these microstructures (i.g.,the short-circuit current densities, fill factors and photovoltaic efficiency) by obtaining the various parameters(i.g.,orientation order parameters, morphologies of phase separation interfaces) and setting the material parameters (i.g.,the permittivities of the medium, mobilities of electrons and holes). This research not only provides a straightforward help for designing and fabricating the high-performance devices, such as the orangic solar cells, but also deepens the understanding for the self-assembly mechanism of complex rod-coil macromolecules.

英文关键词： self-consistent field theory;drift-diffusion model;rod-coil block copolymer;self-assembled microstructure;photovoltaic performance